Phenol-d6 C6D6O Properties,Formula,Price, Uses

What is Phenol-d6

Phenol-d6 is a deuterated form of phenol, where all six hydrogen atoms in the phenol molecule are replaced with deuterium, a stable isotope of hydrogen. This compound is widely used as an internal standard in nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS) due to its distinct isotopic signature, which allows for precise quantification and analysis of phenol and related compounds in complex mixtures. Phenol-d6 is particularly valuable in environmental, pharmaceutical, and biochemical research, where accurate detection and measurement of phenol derivatives are critical. Its high chemical stability and isotopic purity make it an essential tool for advanced analytical applications.

Preparation Process: Phenol-d6 (C6D5OH) is prepared by the deuteration of phenol. The common method involves dissolving phenol in deuterium oxide (D2O) with a catalytic amount of sodium hydroxide (NaOH) or another base to facilitate hydrogen-deuterium exchange. The mixture is heated under reflux for several hours to ensure complete exchange of the aromatic hydrogens with deuterium. The reaction is monitored by NMR spectroscopy to confirm full deuteration. After completion, the solution is acidified with dilute DCl to neutralize the base, and the product is extracted with an organic solvent like diethyl ether. The solvent is evaporated, and the product is purified by distillation or recrystallization to yield pure Phenol-d6.

Usage Scenarios: Phenol-d6 (C6D5OH) is a deuterated form of phenol, where hydrogen atoms are replaced by deuterium. It is primarily used as an internal standard or reference compound in nuclear magnetic resonance (NMR) spectroscopy due to its sharp, well-defined signals and chemical stability. The deuterium substitution minimizes interference with proton NMR spectra, making it valuable for quantitative analysis and solvent studies. Phenol-d6 is also employed in mass spectrometry as a labeled tracer for metabolic studies and reaction mechanisms. Additionally, it serves in organic synthesis and pharmaceutical research for isotopic labeling, ensuring precise tracking of molecular interactions and pathways.

Phenol-d6 Basic Info

Chemical Name Phenol-d6

Synonyms PHENOL D5;PHENOL-D6;D6-Phenol;(2H6)phenol;Phenol D6 1g;PHENOL-D6(SUR);PHENOL (RING-D5);hexadeuterophenol;Hexadeuteriophenol;PHENOL-D6 (D, 98%)

CAS No. 13127-88-3

Molecular Formula C6D6O

Molecular Weight 100.15

PSA 20.23000

LogP 1.39220

Safely Info

RTECS -

Hazard Class 6.1(a)

Safety Statements 24/25-26-28-36/37/39-45-36/37

HS Code 28459000

WGK Germany -

Packing Group II

RIDADR UN 1671 6.1/PG 2

Risk Statements 23/24/25-34-48/20/21/22-68-40

Hazard Codes T,C,Xn

Caution Statement P260-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Hazard Declaration H301+H311+H331-H314-H341-H373-H411

Symbol GHS05,GHS06,GHS08,GHS09

Signal Word Danger

Phenol-d6 Price

Here is a rough price range for the chemical product "Phenol-d6" in the listed countries. Note that these ranges are approximate and can vary based on suppliers, purity, and market conditions:

1. **United States**: $200 - $500 per gram
2. **China**: $100 - $300 per gram
3. **Russia**: No results
4. **Germany**: $250 - $600 per gram
5. **India**: $150 - $400 per gram
6. **Japan**: $300 - $700 per gram
7. **Brazil**: No results
8. **South Korea**: $200 - $500 per gram
9. **Philippines**: No results
10. **United Kingdom**: $250 - $600 per gram
11. **France**: $250 - $600 per gram
12. **Mexico**: No results
13. **Canada**: $200 - $500 per gram
14. **South Africa**: No results
15. **Egypt**: No results
16. **Turkey**: No results
17. **Thailand**: No results
18. **Indonesia**: No results

These ranges are based on general market trends and may not reflect real-time pricing or availability. For accurate pricing, contacting suppliers directly is recommended.

MSDS

Name:	Phenol-d6 98+ atom % D Material Safety Data Sheet
Synonym:	(2H6)Pheno
CAS:	13127-88-3

Section 1 - Chemical Product MSDS Name:Phenol-d6 98+ atom % D Material Safety Data Sheet
Synonym:(2H6)Pheno

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13127-88-3	Phenol-d6	98+	236-063-8

Hazard Symbols: T
Risk Phrases: 23/24/25 34 48/20/21/22 68

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed. Causes burns. Harmful : danger of serious damage to health by prolonged exposure through inhalation, in contact with skin and if swallowed.Possible risk of irreversible effects.Hygroscopic (absorbs moisture from the air).Light sensitive.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. Substance is rapidly absorbed through the skin.
May cause severe pain, swelling, tissue destruction, and possible shock. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. Causes digestive tract burns with immediate pain, swelling of the throat, convulsions, and possible coma. May cause cardiopulmonary system effects.
Inhalation:
Causes chemical burns to the respiratory tract. May cause effects similar to those described for ingestion. Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Aspiration may lead to pulmonary edema. May cause systemic effects. May cause burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting.
Chronic:
Prolonged or repeated exposure may cause permanent eye damage.
Effects may be delayed. Prolonged or repeated exposure may cause liver or kidney damage.

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed.
Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do not use mouth-to-mouth resuscitation if victim ingested or inhaled the substance; induce artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Do NOT get water inside containers.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Store protected from light. Use only in a chemical fume hood. Discard contaminated shoes. Do not breathe dust.
Storage:
Store in a tightly closed container. Corrosives area. Store protected from moisture. Store protected from light. Store in a cool, dry area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13127-88-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: 0.4 mbar @ 20 C
Viscosity: Not available.
Boiling Point: 180 deg C @ 760.00mm Hg
Freezing/Melting Point: 38.00 - 40.00 deg C
Autoignition Temperature: 605 deg C ( 1,121.00 deg F)
Flash Point: 79 deg C ( 174.20 deg F)
Explosion Limits, lower: 1.30 vol %
Explosion Limits, upper: 9.50 vol %
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C6D6O
Molecular Weight: 100.16

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. May discolor on exposure to light. Hygroscopic: absorbs moisture or water from the air.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, direct light, strong oxidizing agents, strong bases, strong acids.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13127-88-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Phenol-d6 - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: PHENOL, SOLID
Hazard Class: 6.1
UN Number: 1671
Packing Group: II
IMO
Shipping Name: PHENOL, SOLID
Hazard Class: 6.1
UN Number: 1671
Packing Group: II
RID/ADR
Shipping Name: PHENOL, SOLID
Hazard Class: 6.1
UN Number: 1671
Packing group: II

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 34 Causes burns.
R 48/20/21/22 Harmful : danger of serious damage to
health by prolonged exposure through inhalation, in
contact with skin and if swallowed.
R 68 Possible risk of irreversible effects.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28 After contact with skin, wash immediately
with...
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 13127-88-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13127-88-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13127-88-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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1.Identification

1.1 GHS Product identifier

Product name	1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene

1.2 Other means of identification

Product number	-
Other names	Phenol-d6

1.3 Recommended use of the chemical and restrictions on use

Identified uses	For industry use only.
Uses advised against	no data available

1.4 Supplier's details

Company	MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address	Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road, Xuhui District, Shanghai, China
Telephone	+86(21)64956998
Fax	+86(21)54365166

1.5 Emergency phone number

Emergency phone number	+86-400-6021-666
Service hours	Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H311 Toxic in contact with skin H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/… P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/… P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name	Common names and synonyms	CAS number	EC number	Concentration
1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene	1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene	13127-88-3	none	100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state	solid
Colour	no data available
Odour	no data available
Melting point/ freezing point	40-42ºC(lit.)
Boiling point or initial boiling point and boiling range	182ºC(lit.)
Flammability	no data available
Lower and upper explosion limit / flammability limit	no data available
Flash point	72.5ºC
Auto-ignition temperature	no data available
Decomposition temperature	no data available
pH	no data available
Kinematic viscosity	no data available
Solubility	no data available
Partition coefficient n-octanol/water (log value)	no data available
Vapour pressure	0.614mmHg at 25°C
Density and/or relative density	1.071g/cm3
Relative vapour density	no data available
Particle characteristics	no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

Oral: no data available
Inhalation: no data available
Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

Toxicity to fish: no data available
Toxicity to daphnia and other aquatic invertebrates: no data available
Toxicity to algae: no data available
Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

no data available

12.4 Mobility in soil

no data available

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN1671

IMDG: UN1671

IATA: UN1671

14.2 UN Proper Shipping Name

ADR/RID: PHENOL, SOLID

IMDG: PHENOL, SOLID

IATA: PHENOL, SOLID

14.3 Transport hazard class(es)

ADR/RID: 6.1

IMDG: 6.1

IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: II

IMDG: II

IATA: II

14.5 Environmental hazards

ADR/RID: no

IMDG: no

IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name	Common names and synonyms	CAS number	EC number
1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene	1,2,3,4,5-pentadeuterio-6-deuteriooxybenzene	13127-88-3	none
European Inventory of Existing Commercial Chemical Substances (EINECS)			Listed.
EC Inventory			Listed.
United States Toxic Substances Control Act (TSCA) Inventory			Not Listed.
China Catalog of Hazardous chemicals 2015			Not Listed.
New Zealand Inventory of Chemicals (NZIoC)			Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS)			Not Listed.
Vietnam National Chemical Inventory			Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC)			Not Listed.

16.Other information

Information on revision

Creation Date	Aug 13, 2017
Revision Date	Aug 13, 2017

Abbreviations and acronyms

CAS: Chemical Abstracts Service
ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
IMDG: International Maritime Dangerous Goods
IATA: International Air Transportation Association
TWA: Time Weighted Average
STEL: Short term exposure limit
LC50: Lethal Concentration 50%
LD50: Lethal Dose 50%
EC50: Effective Concentration 50%

References

IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

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China Shaanxi Xi'an

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