4-Chloro-2-(trifluoromethyl)benzoic acid

C₈H₄ClF₃O₂CAS 142994-09-0224.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₄ClF₃O₂
Molar mass: 224.56 g/mol
Exact mass: 223.9852 Da
logP: 3.06Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

142994-09-0

SMILES

O=C(O)c1ccc(Cl)cc1C(F)(F)F

InChIKey

RKZXXMAQKMOZLK-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 4-chloro-2-(trifluoromethyl)-

Work with 4-Chloro-2-(trifluoromethyl)benzoic 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

4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-063 % similar 4-Chlorophthalic acid89-20-362 % similar 4-Chloro-2-fluorobenzoic acid446-30-059 % similar 4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-059 % similar 2-(Trifluoromethyl)benzoic acid433-97-658 % similar 2,4-Dichlorobenzoic acid50-84-058 % similar 4-Chlorosalicylic acid5106-98-957 % similar 2-Amino-4-chlorobenzoic acid89-77-057 % similar

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

Same formula

2,4,5-Trifluoro-3-methoxybenzoyl chloride112811-66-2 4-Trifluoromethoxybenzoyl chloride36823-88-8 5-Chloro-2-(trifluoromethyl)benzoic acid654-98-8 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook