4-Cyano-3-fluorobenzoic acid

C₈H₄FNO₂CAS 176508-81-9165.12 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitrile

Properties

Molecular formula: C₈H₄FNO₂
Molar mass: 165.12 g/mol
Exact mass: 165.0226 Da
logP: 1.40Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Identifiers

CAS number

176508-81-9

SMILES

N#Cc1ccc(C(=O)O)cc1F

InChIKey

ZWKNDLMYSLLMRF-UHFFFAOYSA-N

InChI

InChI=1S/C8H4FNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)

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

Names and synonyms

1 names

Benzoic acid, 4-cyano-3-fluoro-

Work with 4-Cyano-3-fluorobenzoic 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

3,4-Difluorobenzoic acid455-86-762 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-857 % similar 4-Bromo-3-fluorobenzoic acid153556-42-455 % similar 3-Fluoro-4-methylbenzoic acid350-28-755 % similar 4-Chloro-3-fluorobenzoic acid403-17-855 % similar 4-Amino-3-fluorobenzoic acid455-87-855 % similar 3-Cyano-1H-indole-5-carboxylic acid889942-87-453 % similar 4-Cyanobenzoic acid619-65-853 % similar

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

Same formula

4-Cyano-2-fluorobenzoic acid164149-28-4 2-Cyano-6-fluorobenzoic acid887266-96-8

Elsewhere

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