chempirical

[3-(Trifluoromethyl)phenyl]acetic acid

C9H7F3O2CAS 351-35-9204.15 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
77 °C
logP
2.33Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
351-35-9
SMILES
O=C(O)Cc1cccc(C(F)(F)F)c1
InChIKey
BLXXCCIBGGBDHI-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

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Names and synonyms

7 names
  • Benzeneacetic acid, 3-(trifluoromethyl)-
  • Acetic acid, (α,α,α-trifluoro-m-tolyl)-
  • 3-(Trifluoromethyl)benzeneacetic acid
  • (m-Trifluoromethylphenyl)acetic acid
  • 3-Trifluoromethylbenzeneacetic acid
  • (α,α,α-Trifluoro-m-tolyl)acetic acid
  • 2-[3-(Trifluoromethyl)phenyl]acetic acid

Work with [3-(Trifluoromethyl)phenyl]acetic 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-(3-Trifluoromethylphenyl)propanoic acid585-50-273 % similar 3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-371 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-866 % similar 1,3-Benzenediacetic acid19806-17-866 % similar 3-Chloro-5-(trifluoromethyl)benzeneacetic acid886496-99-764 % similar 1-[3-(Trifluoromethyl)phenyl]-2-propanone21906-39-863 % similar 3-Fluorophenylacetic acid331-25-961 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-457 % 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 Methyl 3-trifluoromethylbenzoate2557-13-3 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-6

Elsewhere

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