2-Methyl-3-(trifluoromethyl)benzoic acid

C9H7F3O2CAS 62089-35-4204.15 g/mol

Open in Covalent MOL file
OOHFFF
Alkyl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 8 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
62089-35-4
SMILES
Cc1c(C(=O)O)cccc1C(F)(F)F
InChIKey
SSCFPSMXIDAJDT-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-5-6(8(13)14)3-2-4-7(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

3 names
  • Benzoic acid, 2-methyl-3-(trifluoromethyl)-
  • 2-Methyl-3-trifluoromethylbenzoic acid
  • 3-Trifluoromethyl-2-methylbenzoic acid

Work with 2-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

2-(Trifluoromethyl)benzoic acid433-97-668 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-665 % similar 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-065 % similar 2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-665 % similar 2-Bromo-3-(trifluoromethyl)benzoic acid177420-63-263 % similar 2-Amino-3-(trifluoromethyl)benzoic acid313-12-263 % similar Flunixin38677-85-962 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-560 % 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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