chempirical

3-(Trifluoromethyl)benzoic acid

C8H5F3O2CAS 454-92-2190.12 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
105.5 °C
Boiling point
238.5 °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 47 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
454-92-2
SMILES
O=C(O)c1cccc(C(F)(F)F)c1
InChIKey
FQXQBFUUVCDIRK-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)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

6 names
  • Benzoic acid, 3-(trifluoromethyl)-
  • m-Toluic acid, α,α,α-trifluoro-
  • m-(Trifluoromethyl)benzoic acid
  • α,α,α-Trifluoro-m-toluic acid
  • NSC 43025
  • TFTA

Work with 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium 3-trifluoromethylbenzoate69226-41-1Salt

Similar compounds

3'-Trifluoromethylbiphenyl-3-carboxylic acid168619-05-482 % similar 3'-Trifluoromethylbiphenyl-4-carboxylic acid195457-70-669 % similar 4'-Trifluoromethyl-biphenyl-3-carboxylic acid199528-28-469 % similar 3,5-Bis(trifluoromethyl)benzoic acid725-89-368 % similar 3,3'-Bis(trifluoromethyl)benzophenone1868-00-466 % similar 4-(Trifluoromethyl)benzoic acid455-24-363 % similar Isophthalic acid121-91-562 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-462 % 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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