chempirical

2-(Trifluoromethyl)benzoic acid

C8H5F3O2CAS 433-97-6190.12 g/mol

Open in Covalent MOL file
OHOFFF
Alkyl halideCarboxylic acid

Properties

Molecular formula
C8H5F3O2
Molar mass
190.12 g/mol
Exact mass
190.0242 Da
Melting point
111 °C
logP
2.40Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 77 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
433-97-6
SMILES
O=C(O)c1ccccc1C(F)(F)F
InChIKey
FBRJYBGLCHWYOE-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 2-(trifluoromethyl)-
  • o-Toluic acid, α,α,α-trifluoro-
  • α,α,α-Trifluoro-o-toluic acid
  • o-(Trifluoromethyl)benzoic acid
  • NSC 88326

Work with 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-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-670 % similar 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-070 % similar 2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-670 % similar 2-Bromo-3-(trifluoromethyl)benzoic acid177420-63-268 % similar 2-Amino-3-(trifluoromethyl)benzoic acid313-12-268 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-468 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-565 % similar 2-(Trifluoromethyl)benzamide360-64-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,4,5-Trifluoro-3-methylbenzoic acid112822-85-2 2,3,6-Trifluorophenylacetic acid114152-23-7 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-2 2,3,5-Trifluorophenylacetic acid132992-28-0 3,4,5-Trifluorophenylacetic acid209991-62-8 2,4,6-Trifluorobenzeneacetic acid209991-63-9 2,4,5-Trifluorophenylacetic acid209995-38-0 4-Hydroxy-3-(trifluoromethyl)benzaldehyde220227-98-5

Elsewhere

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