2,3,6-Trifluorobenzoic acid

C₇H₃F₃O₂CAS 2358-29-4176.09 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: 130.5 °C
logP: 1.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

2358-29-4

SMILES

O=C(O)c1c(F)ccc(F)c1F

InChIKey

MGUPHQGQNHDGNK-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)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

2 names

Benzoic acid, 2,3,6-trifluoro-
2,5,6-Trifluorobenzoic acid

Work with 2,3,6-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-Amino-2,6-difluorobenzoic acid83141-11-173 % similar 3-Bromo-2,6-difluorobenzoic acid28314-81-071 % similar 2,3,5,6-Tetrafluorobenzoic acid652-18-668 % similar 2,6-Difluorobenzoic acid385-00-264 % similar 2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-858 % similar 3-Fluorophthalic acid1583-67-156 % similar 2,3-Difluorobenzoic acid4519-39-556 % similar Pentafluorobenzoic acid602-94-856 % similar

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

Same formula

3,4,5-Trifluorobenzoic acid121602-93-5 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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