4-[(Trifluoromethyl)thio]benzeneacetic acid

C9H7F3O2SCAS 243977-23-3236.21 g/mol

Open in Covalent MOL file
OHOSFFF
Alkyl halideCarboxylic acidSulfide

Properties

Molecular formula
C9H7F3O2S
Molar mass
236.21 g/mol
Exact mass
236.0119 Da
Melting point
116–117.5 °C
logP
2.93Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
243977-23-3
SMILES
O=C(O)Cc1ccc(SC(F)(F)F)cc1
InChIKey
BFDKCZMYQOSTJG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(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

5 names
  • Benzeneacetic acid, 4-[(trifluoromethyl)thio]-
  • 4-(Trifluoromethylthio)phenylacetic acid
  • 4-(Trifluoromethylsulfanyl)phenylacetic acid
  • 2-[4-(Trifluoromethylthio)phenyl]acetic acid
  • 2-[4-[(Trifluoromethyl)sulfanyl]phenyl]acetic acid

Work with 4-[(Trifluoromethyl)thio]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

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.

4-(Trifluoromethylthio)phenylacetic acid102582-93-4

Similar compounds

1,4-Benzenediacetic acid7325-46-460 % similar 4-(Methylthio)benzeneacetic acid16188-55-958 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-858 % similar 2-[4-(Trifluoromethoxy)phenyl]acetic acid4315-07-555 % similar (4-Fluorophenyl)acetic acid405-50-554 % similar 4-((Trifluoromethyl)thio)benzenemethanol56456-52-154 % similar 4-[(Trifluoromethyl)thio]benzoic acid330-17-654 % similar 4-Hydroxyphenylacetic acid156-38-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook