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Substance Name: Coumarilic acid
RN: 496-41-3
UNII: 7Z6NMG947L
InChIKey: OFFSPAZVIVZPHU-UHFFFAOYSA-N

Molecular Formula

  • C9-H6-O3

Molecular Weight

  • 162.143
 
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Names and Synonyms

Name of Substance

  • Coumarilic acid

Synonyms

  • 2-Carboxybenzofuran
  • 5-18-06-00419 (Beilstein Handbook Reference)
  • AI3-03711
  • Benzo(b)furan-2-carboxylic acid
  • BRN 0124204
  • Coumarilic acid
  • Coumarone-2-carboxylic acid
  • EINECS 207-818-9
  • NSC 6165
  • UNII-7Z6NMG947L

Systematic Name

  • 2-Benzofurancarboxylic acid

Registry Numbers

CAS Registry Number

  • 496-41-3

FDA UNII

  • 7Z6NMG947L

System Generated Number

  • 0000496413

Structure Descriptors

InChI

1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

InChIKey

OFFSPAZVIVZPHU-UHFFFAOYSA-N

Smiles

c12c(oc(c1)C(O)=O)cccc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 320mg/kg (320mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02495,
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 7, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 192.5 deg C   EXP
Boiling Point 312.5 deg C   EXP
log P (octanol-water) 2.41 (none)   EXP
Water Solubility 585 mg/L 25 EST
Vapor Pressure 1.48E-04 mm Hg 25 EST
Henry's Law Constant 1.06E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.43E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.