5-Chloro-2-(trifluoromethyl)benzoic acid

C₈H₄ClF₃O₂CAS 654-98-8224.56 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: 84–85 °C
logP: 3.06Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

654-98-8

SMILES

O=C(O)c1cc(Cl)ccc1C(F)(F)F

InChIKey

FWLFUSUVWNEKRN-UHFFFAOYSA-N

InChI

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

4 names

Benzoic acid, 5-chloro-2-(trifluoromethyl)-
o-Toluic acid, 5-chloro-α,α,α-trifluoro-
5-Chloro-2-trifluoromethylbenzoic acid
2-Trifluoromethyl-5-chlorobenzoic acid

Work with 5-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

2,5-Bis(trifluoromethyl)benzoic acid42580-42-767 % similar 4-Chlorophthalic acid89-20-362 % similar 2,5-Dichlorobenzoic acid50-79-360 % similar 5-Chloro-2-fluorobenzoic acid394-30-959 % similar 2-(Trifluoromethyl)benzoic acid433-97-658 % similar 5-Chlorosalicylic acid321-14-257 % similar 2-Bromo-5-chlorobenzoic acid21739-93-555 % similar 4-Chloro-2-fluorobenzoic acid446-30-055 % 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 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-7

Elsewhere

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