Coumarin-3-carboxylic acid

C10H6O4CAS 531-81-7190.15 g/mol

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OHOOO
Carboxylic acid

Properties

Molecular formula
C10H6O4
Molar mass
190.15 g/mol
Exact mass
190.0266 Da
Melting point
190 °C (decomposes)
logP
1.49Crippen estimate
Polar surface area
67.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
531-81-7
SMILES
O=C(O)c1cc2ccccc2oc1=O
InChIKey
ACMLKANOGIVEPB-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)

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Names and synonyms

13 names · show all
  • 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-
  • 1,2-Benzopyran-3-carboxylic acid, 2-keto-
  • 2-Oxo-2H-1-benzopyran-3-carboxylic acid
  • G 1 (Rodenticide)
  • 3-Carboxycoumarin
  • G 1
  • 3-Carboxylcoumarin
  • NSC 14797
  • NSC 44926
  • NSC 53239
  • 2H-1-Benzopyran-2-one-3-carboxylic acid
  • 2-Oxo-2H-chromene-3-carboxylic acid
  • 2-Oxochromene-3-carboxylic acid

Work with Coumarin-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Hydroxycoumarin-3-carboxylic acid779-27-167 % similar 6-Bromo-2-oxo-2H-chromene-3-carboxylic acid2199-87-365 % similar 3-Acetylcoumarin3949-36-863 % similar 2-Benzofurancarboxylic acid496-41-361 % similar 3-(Bromoacetyl)coumarin29310-88-159 % similar 2,3-Naphthalenedicarboxylic acid2169-87-158 % similar 7-Diethylaminocoumarin-3-carboxylic acid50995-74-957 % similar 3-Carbethoxycoumarin1846-76-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chromone-3-carboxylic acid39079-62-4 Naphthazarin475-38-7 Alpha-furil492-94-4 4-Oxo-4H-1-benzopyran-2-carboxylic acid4940-39-0 6-Carboxycoumarin7734-80-7

Elsewhere

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