chempirical

3-Chloro-5-(trifluoromethyl)benzeneacetic acid

C9H6ClF3O2CAS 886496-99-7238.59 g/mol

Open in Covalent MOL file
OHOClFFF
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C9H6ClF3O2
Molar mass
238.59 g/mol
Exact mass
238.0008 Da
logP
2.99Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
886496-99-7
SMILES
O=C(O)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIKey
VEEZRFPBIRDYOE-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClF3O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)

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Names and synonyms

2 names
  • Benzeneacetic acid, 3-chloro-5-(trifluoromethyl)-
  • 2-[3-Chloro-5-(trifluoromethyl)phenyl]acetic acid

Work with 3-Chloro-5-(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

3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-376 % similar 3,5-Dichlorobenzeneacetic acid51719-65-468 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-964 % similar 2,6-Dichloro-4-(trifluoromethyl)phenylacetic acid132992-36-060 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-858 % similar (3-Chlorophenyl)acetic acid1878-65-554 % similar (4-Chlorophenyl)acetic acid1878-66-650 % similar 1-Chloro-3,5-bis(trifluoromethyl)benzene328-72-350 % similar

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

Elsewhere

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