3,5-Difluorobenzoic acid

C₇H₄F₂O₂CAS 455-40-3158.10 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: 122 °C
logP: 1.66Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

455-40-3

SMILES

O=C(O)c1cc(F)cc(F)c1

InChIKey

GONAVIHGXFBTOZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/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, 3,5-difluoro-
NSC 403726

Work with 3,5-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-5-methylbenzoic acid518070-19-471 % similar 3-Fluorobenzoic acid455-38-967 % similar Trimesic acid554-95-064 % similar 5-Fluoronicotinic acid402-66-462 % similar 3,4,5-Trifluorobenzoic acid121602-93-557 % similar 2,4,6-Trifluorobenzoic acid28314-80-957 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-353 % similar 3,5-Difluorobenzamide132980-99-552 % 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 3,4-Difluorobenzoic acid455-86-7 2,5-Difluoro-4-hydroxybenzaldehyde918523-99-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook