2-Chloro-5-(trifluoromethyl)benzoic acid

C₈H₄ClF₃O₂CAS 657-06-7224.56 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
Melting point: 92.5–93.5 °C
logP: 3.06Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

657-06-7

SMILES

O=C(O)c1cc(C(F)(F)F)ccc1Cl

InChIKey

WLXRKCGYQAKHSJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2-chloro-5-(trifluoromethyl)-
m-Toluic acid, 6-chloro-α,α,α-trifluoro-

Work with 2-Chloro-5-(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

2,5-Bis(trifluoromethyl)benzoic acid42580-42-767 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-765 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid129931-45-964 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-563 % similar 2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-363 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-861 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-561 % similar 2-Amino-4-(trifluoromethyl)benzoic acid402-13-161 % 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-Chloro-2-(trifluoromethyl)benzoic acid142994-09-0 4-Trifluoromethoxybenzoyl chloride36823-88-8 5-Chloro-2-(trifluoromethyl)benzoic acid654-98-8

Elsewhere

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