3,4,5-Trifluorobenzoic acid

C₇H₃F₃O₂CAS 121602-93-5176.09 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₃F₃O₂
Molar mass: 176.09 g/mol
Exact mass: 176.0085 Da
Melting point: 98 °C
logP: 1.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

121602-93-5

SMILES

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

InChIKey

VJMYKESYFHYUEQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 3,4,5-trifluoro-

Work with 3,4,5-Trifluorobenzoic 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-Bromo-4,5-difluorobenzoic acid1244642-73-673 % similar 2,3,5,6-Tetrafluorobenzoic acid652-18-664 % similar 3,4-Difluorobenzoic acid455-86-762 % similar 2,3,4,5-Tetrafluorobenzoic acid1201-31-660 % similar Trimesic acid554-95-058 % similar 3,5-Difluorobenzoic acid455-40-357 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-856 % similar 3-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-755 % similar

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

Same formula

2,3,6-Trifluorobenzoic acid2358-29-4 2,4,6-Trifluorobenzoic acid28314-80-9 2,4,5-Trifluorobenzoic acid446-17-3 2,3,4-Trifluorobenzoic acid61079-72-9 2,2,5-Trifluoro-1,3-benzodioxole656-43-9

Elsewhere

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