2-Chloro-3-(trifluoromethyl)benzoic acid

C₈H₄ClF₃O₂CAS 39226-97-6224.56 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 irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 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

39226-97-6

SMILES

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

InChIKey

AXOAWWUSRZCGKS-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(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 2-Chloro-3-(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-(Trifluoromethyl)benzoic acid433-97-670 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-667 % similar 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-067 % similar 2-Bromo-3-(trifluoromethyl)benzoic acid177420-63-265 % similar 2-Amino-3-(trifluoromethyl)benzoic acid313-12-265 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-465 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-562 % similar 2-Chloro-3-fluorobenzoic acid102940-86-358 % 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 3-Chloro-5-(trifluoromethyl)benzoic acid53985-49-2

Elsewhere

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