Coumarin

Modify Date: 2026-06-30 10:15:43

Coumarin Structure
Coumarin structure
 Common Name Coumarin
CAS Number 91-64-5 Molecular Weight 146.143
Density 1.2±0.1 g/cm3 Boiling Point 298.0±0.0 °C at 760 mmHg
Molecular Formula C9H6O2 Melting Point 68-73 °C(lit.)
MSDS Chinese USA Flash Point 118.3±16.1 °C
Symbol GHS06
GHS06		 Signal Word Danger

 Use of Coumarin


Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.

 Names

This table lists Chinese names, IUPAC names and various aliases of this chemical substance.

Name coumarin
Synonym More Synonyms

 Coumarin Biological Activity

This table contains bioactivity, target information and biological‑assay experimental data of this compound.

Description Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.
Related Catalog
References

[1]. Liu M, et al. Quantitative analysis of nine coumarins in rat urine and bile after oral administration of Radix Glehniae extract by high-performance liquid chromatography-electrospray ionization tandem mass spectrometry. Biomed Chromatogr. 2011 Jul;25(7):783-93.

 Chemical & Physical Properties

This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.

Density 1.2±0.1 g/cm3
Boiling Point 298.0±0.0 °C at 760 mmHg
Melting Point 68-73 °C(lit.)
Molecular Formula C9H6O2
Molecular Weight 146.143
Flash Point 118.3±16.1 °C
Exact Mass 146.036774
PSA 30.21000
LogP 1.39
Vapour Pressure 0.0±0.6 mmHg at 25°C
Index of Refraction 1.595
InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES O=c1ccc2ccccc2o1
Water Solubility 1.7 g/L (20 ºC)

 MSDS

This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.

 Toxicological Information

This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GN4200000
CHEMICAL NAME :
Coumarin
CAS REGISTRY NUMBER :
91-64-5
BEILSTEIN REFERENCE NO. :
0383644
LAST UPDATED :
199710
DATA ITEMS CITED :
36
MOLECULAR FORMULA :
C9-H6-O2
MOLECULAR WEIGHT :
146.15
WISWESSER LINE NOTATION :
T66 BOVJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
87 mg/kg/17W-I
TOXIC EFFECTS :
Liver - liver function tests impaired
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
30 mg/kg/30D-I
TOXIC EFFECTS :
Liver - liver function tests impaired
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
293 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
196 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
220 mg/kg
TOXIC EFFECTS :
Behavioral - analgesia Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
242 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
202 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Liver - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1400 mg/kg/7D-I
TOXIC EFFECTS :
Liver - changes in liver weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4800 mg/kg/16D-I
TOXIC EFFECTS :
Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9750 mg/kg/13W-I
TOXIC EFFECTS :
Liver - hepatitis (hepatocellular necrosis), zonal Blood - changes in erythrocyte (RBC) count Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
88 gm/kg/42W-C
TOXIC EFFECTS :
Liver - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3600 mg/kg/16D-I
TOXIC EFFECTS :
Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
9750 mg/kg/13W-I
TOXIC EFFECTS :
Liver - changes in liver weight Blood - normocytic anemia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
1900 mg/kg/19D-I
TOXIC EFFECTS :
Liver - jaundice, other or unclassified Blood - hemorrhage Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
109 gm/kg/13W-C
TOXIC EFFECTS :
Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
18025 mg/kg/2Y-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Kidney, Ureter, Bladder - Kidney tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
144 gm/kg/2Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - bronchiogenic carcinoma
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3600 mg/kg
SEX/DURATION :
female 6-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

MUTATION DATA

TYPE OF TEST :
DNA damage
TEST SYSTEM :
Mammal - species unspecified Lymphocyte
DOSE/DURATION :
20 mmol/L
REFERENCE :
PNASA6 Proceedings of the National Academy of Sciences of the United States of America. (National Academy of Sciences, Printing & Pub. Office, 2101 Constitution Ave., Washington, DC 20418) V.1- 1915- Volume(issue)/page/year: 48,686,1962 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,113,1976 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,113,1976 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW PMDCAY Progress in Medical Chemistry. (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.1- 1961- Volume(issue)/page/year: 10,85,1974 TOXICOLOGY REVIEW MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 47,161,1978 TOXICOLOGY REVIEW FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,277,1979 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 20340 No. of Facilities: 379 (estimated) No. of Industries: 14 No. of Occupations: 39 No. of Employees: 31272 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 20340 No. of Facilities: 16304 (estimated) No. of Industries: 113 No. of Occupations: 99 No. of Employees: 239705 (estimated) No. of Female Employees: 110313 (estimated)

 Safety Information

This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.

Symbol GHS06
GHS06
Signal Word Danger
Hazard Statements H301
Precautionary Statements P301 + P310
Personal Protective Equipment dust mask type N95 (US);Eyeshields;Faceshields;Gloves
Hazard Codes Xn:Harmful
Risk Phrases R20/21/22;R36/37/38;R40
Safety Phrases S36-S36/37-S26
RIDADR UN 2811 6.1/PG 3
WGK Germany 1
RTECS GN4200000
Packaging Group III
Hazard Class 6.1
HS Code 2932999099

 Synthetic Route

This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.

 Customs

This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.

HS Code 2932201000
Summary HS:2932201000 2h-chromen-2-one VAT:17.0% Tax rebate rate:13.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

 Articles174

More Articles

This table lists relevant public references with title, journal and publication metadata for this compound.

Proteasome functioning in breast cancer: connection with clinical-pathological factors.

PLoS ONE 9(10) , e109933, (2014)

Breast cancer is one of four oncology diseases that are most widespread in the world. Moreover, breast cancer is one of leading causes of cancer-related deaths in female population within economically...

Mitochondrial targeting of bilirubin regulatory enzymes: An adaptive response to oxidative stress.

Toxicol. Appl. Pharmacol. 282(1) , 77-89, (2015)

The intracellular level of bilirubin (BR), an endogenous antioxidant that is cytotoxic at high concentrations, is tightly controlled within the optimal therapeutic range. We have recently described a ...

Pre-clinical evaluation of AZD-2014, a novel mTORC1/2 dual inhibitor, against renal cell carcinoma.

Cancer Lett. 357(2) , 468-75, (2015)

Here we found that dual mTORC1/2 inhibitor AZD-2014 significantly inhibited RCC cell survival and growth, with higher efficiency than conventional mTORC1 inhibitors rapamycin and RAD001. RCC cell apop...

 Synonyms

This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.

MFCD00006850
Kumarin
EINECS 202-086-7
Rattex
CUMARIN
chromen-2-one
COUMARINE
Coumarin

 Coumarin | FAQ

This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.

Q: What is the SMILES notation of coumarin?
A: SMILES notation of coumarin is O=c1ccc2ccccc2o1.
Q: What English synonyms does coumarin have?
A: English synonyms of coumarin: MFCD00006850, Kumarin, EINECS 202-086-7, Rattex, CUMARIN, chromen-2-one, COUMARINE, Coumarin.
Q: What is the molecular weight of coumarin?
A: Molecular weight of coumarin is 146.143.
Q: What are the upstream materials of coumarin?
A: Related upstream materials(CAS) of coumarin: 201230-82-2;695-84-1;3986-98-9;17831-88-8;108530-10-5;42974-18-5;700-82-3;623-91-6;60998-71-2.
Q: What are the uses of coumarin?
A: Main uses of coumarin: Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.
Q: What is the English name of coumarin?
A: The English name of coumarin is coumarin.
Q: What is the CAS number of coumarin?
A: CAS number of coumarin is 91-64-5.
Q: What is the LogP of coumarin?
A: LogP of coumarin is 1.39.
Q: What is the molecular formula of coumarin?
A: Molecular formula of coumarin is C9H6O2.
Q: What is the polar surface area (PSA) of coumarin?
A: Polar surface area (PSA) of coumarin is 30.21000.

 Coumarinfactory

This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.

Shanghai Nianxing Industrial Co., Ltd
BioBioPha
naturewill
Henan Tianfu Chemical Co., Ltd.
Zhongshan Xingrui Chemical Co. , Ltd.
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Chemsrc provides Coumarin(CAS#:91-64-5) MSDS, density, melting point, boiling point, structure, formula, molecular weight etc. Articles of Coumarin are included as well.>> amp version: Coumarin

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