3-Chloro-5-(trifluoromethyl)benzoic acid

C₈H₄ClF₃O₂CAS 53985-49-2224.56 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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

53985-49-2

SMILES

C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)O

InChIKey

IDLOGBMWOUINGG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-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

3,5-Bis(trifluoromethyl)benzoic acid725-89-374 % similar 3,5-Dichlorobenzoic acid51-36-565 % similar 3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-564 % similar 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-664 % similar 3-Hydroxy-5-(trifluoromethyl)benzoic acid328-69-864 % similar 1-[3-Chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone1125812-58-962 % similar 3-Amino-5-(trifluoromethyl)benzoic acid328-68-762 % similar 3-(Trifluoromethyl)benzoic acid454-92-261 % 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 2-(Trifluoromethoxy)benzoyl chloride162046-61-9 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-6 2-Chloro-4-trifluoromethylbenzoic acid23228-45-7 2-Chloro-6-(trifluoromethyl)be2376-00-3 4-Trifluoromethoxybenzoyl chloride36823-88-8 2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-6

Elsewhere

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