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

C10H5ClO4CAS 5006-45-1224.60 g/mol

Open in Covalent MOL file
OHOOClO
Aryl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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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-Bromochromone-2-carboxylic acid51484-06-168 % similar 6-Methylchromone-2-carboxylic acid5006-44-067 % similar 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 6-Chlorochromone33533-99-248 % similar 5-(3-Chlorophenyl)-2-furancarboxylic acid41019-44-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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