3,4-Difluorobenzoic acid

C₇H₄F₂O₂CAS 455-86-7158.10 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄F₂O₂
Molar mass: 158.10 g/mol
Exact mass: 158.0179 Da
Melting point: 123 °C
logP: 1.66Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

455-86-7

SMILES

O=C(O)c1ccc(F)c(F)c1

InChIKey

FPENCTDAQQQKNY-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3,4-difluoro-
NSC 190686

Work with 3,4-Difluorobenzoic 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-Fluoro-4-hydroxybenzoic acid350-29-870 % similar 4-Bromo-3-fluorobenzoic acid153556-42-468 % similar 3-Amino-4-fluorobenzoic acid2365-85-768 % similar 3-Fluoro-4-methylbenzoic acid350-28-768 % similar 4-Fluoro-3-methylbenzoic acid403-15-668 % similar 3-Chloro-4-fluorobenzoic acid403-16-768 % similar 4-Chloro-3-fluorobenzoic acid403-17-868 % similar 4-Amino-3-fluorobenzoic acid455-87-868 % similar

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

Same formula

3,5-Difluoro-4-hydroxybenzaldehyde118276-06-5 2,4-Difluorobenzoic acid1583-58-0 2,2-Difluoro-1,3-benzodioxole1583-59-1 2,5-Difluorobenzoic acid2991-28-8 2,6-Difluorobenzoic acid385-00-2 2,3-Difluorobenzoic acid4519-39-5 3,5-Difluorobenzoic acid455-40-3 2,5-Difluoro-4-hydroxybenzaldehyde918523-99-6

Elsewhere

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