2,4,5-Trifluorobenzoic acid

C₇H₃F₃O₂CAS 446-17-3176.09 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: 100 °C
logP: 1.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

446-17-3

SMILES

O=C(O)c1cc(F)c(F)cc1F

InChIKey

AKAMNXFLKYKFOJ-UHFFFAOYSA-N

InChI

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

Work with 2,4,5-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

2,5-Difluoro-4-methylbenzoic acid103877-80-169 % similar 5-Chloro-2,4-difluorobenzoic acid130025-33-169 % similar 4-Bromo-2,5-difluorobenzoic acid28314-82-169 % similar 5-Bromo-2,4-difluorobenzoic acid28314-83-269 % similar 4,5-Difluoro-2-iodobenzoic acid130137-05-268 % similar 2-Chloro-4,5-difluorobenzoic acid110877-64-066 % similar 4,5-Difluoro-2-methylbenzoic acid183237-86-766 % similar 2,3,4,5-Tetrafluorobenzoic acid1201-31-662 % similar

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

Same formula

3,4,5-Trifluorobenzoic acid121602-93-5 2,3,6-Trifluorobenzoic acid2358-29-4 2,4,6-Trifluorobenzoic acid28314-80-9 2,3,4-Trifluorobenzoic acid61079-72-9 2,2,5-Trifluoro-1,3-benzodioxole656-43-9

Elsewhere

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