Coumarin, also known as 1,2-benzopyranone and o-oxynaphthone, is an organic compound with the chemical formula CnineHsixOtwoIt is an important spice, which is often used as a fixative, deodorant, perfume and spice preparation, and also used as a fragrance enhancer for beverages, food, cigarettes, plastic products, rubber products, etc.
On October 27, 2017, the list of carcinogens published by the International Agency for Research on Cancer of the World Health Organization (WHO) was preliminarily collated and referenced, and coumarin was included in the list of three types of carcinogens.[1]
Chinese name
coumarin
Foreign name
Coumarin
Alias
1,2-Benzopyranone、O-oxynaphthone
chemical formula
CnineHsixOtwo
molecular weight
one hundred and forty-six point one four three
CAS login number
91-64-5
EINECS login number
202-086-7
Melting point
68 to 73 ℃
Boiling point
298 ℃
Density
0.935 g/cm³
Appearance
White crystalline powder
Flash point
162 ℃
Security description
S26；S36/37
Hazard symbol
Xn
Hazard description
R20/21/22；R36/37/38；R40
MDL No
MFCD00006850
RTECS No
GN4200000
BRN No
three hundred and eighty-three thousand six hundred and forty-four
PubChem No
twenty-four million eight hundred and ninety-two thousand six hundred and seventy-nine
Solubility: insoluble in cold water, soluble in hot water, alcohol, ether, chloroform and sodium hydroxide solution[2]
Molecular structure data
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Molar refractive index: 39.76
Molar volume (cmthree/mol）：117.0
Isotonic specific volume (90.2K): 305.6
Surface tension (dyne/cm): 46.4
Polarization (10-24cmthree）：15.76[2]
Calculate chemical data
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Reference value for drainage parameter calculation (XlogP): None
Number of hydrogen bond donors: 0
Number of hydrogen bond receptors: 2
Number of rotatable chemical bonds: 0
Number of tautomers: 0
Topological molecular polar surface area: 26.3
Number of heavy atoms: 11
Surface charge: 0
Complexity: 196
Number of isotope atoms: 0
Determine the number of atomic structure centers: 0
Number of uncertain atomic structure centers: 0
Determine the number of chemical bond structure centers: 0
Number of uncertain chemical bond structure centers: 0
Number of covalent bond units: 1[2]
toxicology data
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Acute toxicity: rat caliber LDfifty：293mg/kg；Mouse caliber LDfifty：196mg/kg。[2]
purpose
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Coumarin is an organic compound with chemical formula CnineHsixOtwoIt is an important spice, which is often used as a fixative, deodorant, perfume and spice preparation, and also used as a fragrance enhancer for beverages, food, cigarettes, plastic products, rubber products, etc.
security information
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Safety terminology
S26：In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
After eye contact, immediately flush with plenty of water and seek medical advice.
S36/37：Wear suitable protective clothing and gloves.
Wear appropriate protective clothing and gloves.
Risk terminology
R20/21/22：Harmful by inhalation, in contact with skin and if swallowed.
Harmful by inhalation, in contact with skin, and if swallowed.
R36/37/38：Irritating to eyes, respiratory system and skin.
