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Home> Hot Product Listed C   > Coumarin

Coumarin

Iupac Name:chromen-2-one
CAS No.:91-64-5
EINECS(EC#):202-086-7
Molecular Weight:146.14
Molecular Formula:C9H6O2 (Products with the same molecular formula)
MOL File:91-64-5.mol
Names and Identifiers
Synonyms

1-Benzopyran-2-one Chromen-2-one O-Oxy-Cinnamic Lactone 1,2-Benzopyrone2H-1-Benzopyran-2-oneCoumarin COUMARINE

Inchi
InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChkey
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C=CC(=O)O2
Properties
Appearance
white crystalline solid
Density
0.935
Melting Point
68-71℃
Boiling Point
298℃
Vapour
0.01 mm Hg ( 47 °C)
Refractive Index
1.594
Flash Point
162℃
Water
1.7 g/L (20℃)
Solubilities
Slightly soluble AUTOI
Color/Form
Orthorhombic, rectangular plates
Colorless, crystals, flakes, or powder
White crystals
Storage temp
Refrigerator
Spectral properties
MAX ABSORPTION (ALCOHOL): 274.5 NM (LOG E= 4.20); 312 NM (LOG E= 3.91)
IR: 270 (Sadtler Research Laboratories IR Grating Collection)
UV: 492 (Sadtler Research Laboratories Spectral Collection)
NMR: 225 (Varian Associates NMR Spectra Catalogue)
RAMAN: 130 (Sadtler Research Laboratories IR Grating collection)
13C NMR: 33 (Johnson and Jankowski, Carbon13 NMR Spectra, John Wiley & Sons, New York)
MASS: 71714 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 99 (Aldermaston Eight Peak Index of Mass Spectra UK)
Safety and Handling
Hazard Codes
Xn:Harmful
Risk Statements
R20/21/22;R36/37/38;R40
Safety Statements
S26;S36/37
HazardClass
6.1
Safety
Hazard Codes:Xn
Risk Statements:22-40-36/37/38-20/21/22-43
22:Harmful if swallowed
40:Limited evidence of a carcinogenic effect
36/37/38:Irritating to eyes, respiratory system and skin
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
43:May cause sensitization by skin contact
Safety Statements:36-36/37-26
36:Wear suitable protective clothing
36/37:Wear suitable protective clothing and gloves
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
RIDADR:UN 2811 6.1/PG 3
WGK Germany:1
HazardClass:6.1
PackingGroup:III
PackingGroup
III
Transport
50kg
Fire Potential
SLIGHT, WHEN EXPOSED TO HEAT OR FLAME.
Exposure Standards and Regulations
(a) Coumarin is the chemical 1,2-benzopyrone, C9H6O2. It is found in tonka beans and extract of tonka beans, among other natural sources, and is also synthesized. It has been used as a flavoring agent. (b) Food containing any added coumarin as such or as a constituent of tonka beans or tonka extract is deemed to be adulterated under the act, based upon an order published in the Federal Register of March 5, 1954 (19 FR 1239).
Other Preventative Measures
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
...Substitution of less irritating substances, ...redesign of operations...prevent contact, provision of a physical barrier against contact, proper washing facilities, work clothing and storage facilities, protective clothing, and barrier creams. Medical control... .
Specification

WHITE CRYSTALS OR CRYSTALLINE POWDER
usageEng:Pharmaceutic aid (flavor). Found in tonka beans, levender oil, woodruff, sweet clover.
Safety Statements:36-36/37-26
36:Wear suitable protective clothing
36/37:Wear suitable protective clothing and gloves
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
Octanol/Water Partition Coefficient
log Kow = 1.39
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Incineration: Coumarin should be combined with paper or other flammable material. An alternate procedure is to dissolve the solid in a flammable solvent and spray the soln into the fire chamber.
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000_10000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
REACH24H CONSULTING GROUP 2014
Stadex Nederland BV 2016
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED 2013
more >
MSDS

Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name coumarin

1.2 Other means of identification

Product number -
Other names Kumarin

1.3 Recommended use of the chemical and restrictions on use

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

1.4 Supplier's details

Company XiXisys.com
Address XiXisys.com
Telephone XiXisys.com
Fax XiXisys.com

1.5 Emergency phone number

Emergency phone number -
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 sensitization, Category 1

Acute toxicity - Inhalation, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

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

H317 May cause an allergic skin reaction

H331 Toxic if inhaled

H411 Toxic to aquatic life with long lasting effects

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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/\u2026if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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
coumarin coumarin 91-64-5 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

Fresh air, rest.

In case of skin contact

Remove contaminated clothes. Rinse and then wash skin with water and soap.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

SYMPTOMS: Exposure to this compound may cause narcosis. It may also cause irritation and liver damage.

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

Absorption, Distribution and Excretion

A species difference has been reported for the excretion of an oral dose of (14)C-coumarin. Within 4 days rats excreted 47% of the label in the urine and 39% in the feces, whereas rabbits excreted 92% in the urine and negligible amount in the feces.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used.

5.2 Specific hazards arising from the chemical

This chemical is combustible.

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

Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Carefully collect remainder. Then store and dispose of according to local regulations.

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

Separated from food and feedstuffs.

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 white crystalline solid
Colour Orthorhombic, rectangular plates
Odour Pleasant, fragrant odor resembling that of vanilla beans.
Melting point/ freezing point 68-71\u00baC
Boiling point or initial boiling point and boiling range 298\u00baC
Flammability Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 162\u00baC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water:1.7 g/L (20 \u00baC)
Partition coefficient n-octanol/water (log value) log Kow = 1.39
Vapour pressure 0.01 mm Hg ( 47 \u00b0C)
Density and/or relative density 0.935
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

Converted to a dimer on long exposure to light.

10.3 Possibility of hazardous reactions

SLIGHT, WHEN EXPOSED TO HEAT OR FLAME.COUMARIN is sensitive to exposure to light. It is also sensitive to heat. This chemical is incompatible with strong acids, strong bases and oxidizers. It is hydrolyzed by hot concentrated alkalis. It can be halogenated, nitrated and hydrogenated (in the presence of catalysts).

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 293 mg/kg
  • 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

Evaluation: No epidemiological data relevant to the carcinogenicity of coumarin were available. There is limited evidence in experimental animals for the carcinogenicity of coumarin. Overall evaluation: Coumarin is not classifiable as to its carcinogenicity to humans (Group 3).

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

AEROBIC: In a 5 day biodegradation screening test using an activated sludge inoculum, 29.5% of coumarin was mineralized(1). Coumarin, present at 100 mg/l, reached 100% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/l and the Japanese MITI test(2). Coumarin degraded after one week in soil contaminated with diesel fuel which was then incubated in the dark at ambient temperature for 25 weeks(3).

12.3 Bioaccumulative potential

The BCF in golden orfe was <10 after 3 days exposure(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC). The BCF of coumarin in green algae (Chlorella sp.) after exposure to 50 ug/l of coumarin for 24 hr was 42(1).

12.4 Mobility in soil

The Koc of coumarin is estimated as 140(SRC), using a log Kow of 1.39(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that coumarin is expected to have high mobility in soil.

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: UN2811 IMDG: UN2811 IATA: UN2811

14.2 UN Proper Shipping Name

ADR/RID: TOXIC SOLID, ORGANIC, N.O.S.
IMDG: TOXIC SOLID, ORGANIC, N.O.S.
IATA: TOXIC SOLID, ORGANIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

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
coumarin coumarin 91-64-5 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 17, 2017
Revision Date Aug 17, 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.

Precursor and Product
Computational chemical data

Molecular Weight:146.14274 [g/mol]
Molecular Formula:C9H6O2
XLogP3:1.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:146.036779
MonoIsotopic Mass:146.036779
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Formal Charge:0
Complexity:196
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

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