chempirical

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

C10H5FO4CAS 99199-59-4208.14 g/mol

Open in Covalent MOL file
OHOOFO
Aryl halideCarboxylic acid

Properties

Molecular formula
C10H5FO4
Molar mass
208.14 g/mol
Exact mass
208.0172 Da
logP
1.63Crippen estimate
Polar surface area
67.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
99199-59-4
SMILES
O=C(O)c1cc(=O)c2cc(F)ccc2o1
InChIKey
JZJYDFADRMBXAW-UHFFFAOYSA-N
InChI
InChI=1S/C10H5FO4/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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Names and synonyms

3 names
  • 4H-1-Benzopyran-2-carboxylic acid, 6-fluoro-4-oxo-
  • 6-Fluorochromone-2-carboxylic acid
  • 6-Fluoro-4-oxo-4H-benzopyran-2-carboxylic acid

Work with 6-Fluoro-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-Chloro-4-oxo-4H-1-benzopyran-2-carboxylic acid5006-45-167 % similar 4-Oxo-4H-1-benzopyran-2-carboxylic acid4940-39-065 % similar 5-Chloro-2-benzofurancarboxylic acid10242-10-147 % similar 5-Bromo-2-benzofurancarboxylic acid10242-11-243 % similar 5-Fluoro-1H-indole-3-carboxylic acid23077-43-243 % similar 2,4-Difluorobenzoic acid1583-58-042 % similar 2,5-Difluorobenzoic acid2991-28-842 % similar 5-Methoxybenzofuran-2-carboxylic acid10242-08-742 % similar

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

Elsewhere

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