chempirical

2,3,4-Trifluorobenzoic acid

C7H3F3O2CAS 61079-72-9176.09 g/mol

Open in Covalent MOL file
OHOFFF
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3F3O2
Molar mass
176.09 g/mol
Exact mass
176.0085 Da
Melting point
141 °C
logP
1.80Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
61079-72-9
SMILES
O=C(O)c1ccc(F)c(F)c1F
InChIKey
WEPXLRANFJEOFZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)

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

Names and synonyms

2 names
  • Benzoic acid, 2,3,4-trifluoro-
  • NSC 190684

Work with 2,3,4-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

2,3-Difluorobenzoic acid4519-39-570 % similar 2,4-Difluoro-3-methylbenzoic acid112857-68-869 % similar 2,3,4,5-Tetrafluorobenzoic acid1201-31-667 % similar 3,4-Difluoro-2-methoxybenzoic acid875664-52-163 % similar 4-Amino-2,3-difluorobenzoic acid194804-85-863 % similar 2-Fluoro-5-hydroxybenzoic acid51446-30-158 % similar 4-Fluoro-1-naphthoic acid573-03-558 % similar 2-Fluoro-4-hydroxybenzoic acid65145-13-358 % 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 2,4,5-Trifluorobenzoic acid446-17-3 2,2,5-Trifluoro-1,3-benzodioxole656-43-9

Elsewhere

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