4-(Trifluoromethyl)benzeneacetic acid

C9H7F3O2CAS 32857-62-8204.15 g/mol

Open in Covalent MOL file
OHOFFF
Alkyl halideCarboxylic acid

Properties

Molecular formula
C9H7F3O2
Molar mass
204.15 g/mol
Exact mass
204.0398 Da
Melting point
83–85 °C
logP
2.33Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
32857-62-8
SMILES
O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIKey
HNORVZDAANCHAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

Weigh it out

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

Names and synonyms

6 names
  • Benzeneacetic acid, 4-(trifluoromethyl)-
  • Acetic acid, (α,α,α-trifluoro-p-tolyl)-
  • (α,α,α-Trifluoro-p-tolyl)acetic acid
  • p-(Trifluoromethyl)phenylacetic acid
  • 2-(4-Trifluoromethylphenyl)acetic acid
  • (Alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid

Work with 4-(Trifluoromethyl)benzeneacetic 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

3-(4-(Trifluoromethyl)phenyl)propionic Acid53473-36-272 % similar 3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-369 % similar 1,4-Benzenediacetic acid7325-46-467 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-966 % similar 4-(1,1-Dimethylethyl)benzeneacetic acid32857-63-964 % similar 2-[4-(Trifluoromethoxy)phenyl]acetic acid4315-07-560 % similar 2,4-Bis(trifluoromethyl)phenylacetic acid177952-39-559 % similar 3-Fluoro-5-(trifluoromethyl)phenylacetic acid195447-79-159 % 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

PubChem CAS Common Chemistry NIST WebBook