4-Methyl-3-(trifluoromethyl)benzoic acid

C₉H₇F₃O₂CAS 261952-01-6204.15 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₉H₇F₃O₂
Molar mass: 204.15 g/mol
Exact mass: 204.0398 Da
logP: 2.71Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation17.4% of notifiers
H319 Causes serious eye irritation17.4% of notifiers
H335 May cause respiratory irritation15.2% of notifiers

Aggregated from 46 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

261952-01-6

SMILES

Cc1ccc(C(=O)O)cc1C(F)(F)F

InChIKey

CAPKAYDTKWGFQB-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-methyl-3-(trifluoromethyl)-
3-(Trifluoromethyl)-4-methylbenzoic acid

Work with 4-Methyl-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

4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-965 % similar 4-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-365 % similar 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-663 % similar 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-663 % similar 4-Amino-3-(trifluoromethyl)benzoic acid400-76-063 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-563 % similar 3,4-Dimethylbenzoic acid619-04-562 % similar 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-761 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-2-(trifluoromethyl)benzaldehyde106312-36-1 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-0 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-5 2-Methoxy-4-(trifluoromethyl)benzaldehyde132927-09-4 2-Methoxy-5-(trifluoromethyl)benzaldehyde146539-83-5 4'-Hydroxy-3'-(trifluoromethyl)acetophenone149105-11-3 3'-(Trifluoromethoxy)acetophenone170141-63-6 2'-(Trifluoromethoxy)acetophenone220227-93-0

Elsewhere

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