6-Chloro-4-oxo-4H-1-benzopyran-2-carboxylic acid

C₁₀H₅ClO₄CAS 5006-45-1224.60 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₅ClO₄
Molar mass: 224.60 g/mol
Exact mass: 223.9876 Da
Melting point: 261–262 °C
logP: 2.14Crippen estimate
Polar surface area: 67.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Identifiers

CAS number

5006-45-1

SMILES

O=C(O)c1cc(=O)c2cc(Cl)ccc2o1

InChIKey

HALQFUWRVXLBIS-UHFFFAOYSA-N

InChI

InChI=1S/C10H5ClO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

4H-1-Benzopyran-2-carboxylic acid, 6-chloro-4-oxo-
6-Chlorochromone-2-carboxylic acid

Work with 6-Chloro-4-oxo-4H-1-benzopyran-2-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

6-Fluoro-4-oxo-4H-1-benzopyran-2-carboxylic acid99199-59-467 % similar 5-Chloro-2-benzofurancarboxylic acid10242-10-165 % similar 4-Oxo-4H-1-benzopyran-2-carboxylic acid4940-39-065 % similar 7-Chlorokynurenic acid18000-24-349 % similar 5-(3-Chlorophenyl)-2-furancarboxylic acid41019-44-745 % similar Cromolyn16110-51-344 % similar 5-Bromo-2-benzofurancarboxylic acid10242-11-243 % similar 2,5-Dichlorobenzoic acid50-79-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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