Coumarin-3-carboxylic acid Structure

Coumarin-3-carboxylic acid

Chemical Properties

Melting point 189-192 °C (lit.)
Boiling point 248.82°C (rough estimate)
Density  1.2599 (rough estimate)
refractive index  1.5380 (estimate)
storage temp.  Sealed in dry,Room Temperature
solubility  13g/l
form  Crystalline Powder
pka 1.84±0.20(Predicted)
color  Light brown
Water Solubility  13 g/L (37 ºC)
λmax 290nm(Phosphate buffer sol.)(lit.)
Merck  14,2563
BRN  154276
InChI 1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
InChIKey ACMLKANOGIVEPB-UHFFFAOYSA-N
SMILES OC(=O)C1=Cc2ccccc2OC1=O
CAS DataBase Reference 531-81-7(CAS DataBase Reference)
EWG's Food Scores 1
FDA UNII V85UOV8788
NIST Chemistry Reference Benzopyran-3-carboxylic acid, 2h-1-, 2-oxo(531-81-7)
UNSPSC Code 12352100
NACRES NA.22
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Safety

Symbol(GHS) GHS hazard pictograms
Signal wordDanger
Hazard statements H301
Precautionary statements P301+P310
Hazard Codes  T,Xi
Risk Statements  25
Safety Statements  36/37/39-45-28A
RIDADR  UN 2811 6.1/PG 3
WGK Germany  3
RTECS  DJ2490000
F  8
HazardClass  6.1
PackingGroup  II
HS Code  29322090
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 3 Oral
NFPA 704:
0
3 0

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