2-[(4-chlorophenyl)methyl]benzoic acid

• ChemBase ID: 310651
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: C(=O)(c1c(Cc2ccc(Cl)cc2)cccc1)O
• Canonical SMILES: Clc1ccc(cc1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11ClO2/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: GSOKCVIYGKIMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]benzoic acid
• Synonyms: 2-(4-chlorobenzyl)benzoic acid

Database IDs

• CAS Number: 4889-70-7
• MDL Number: MFCD00027404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6511364
• LogD (pH = 7.4): 1.0771836
• Log P: 4.3266673
• Molar Refractivity: 67.8562 cm^3
• Polarizability: 25.868795 Å^3
• Polar Surface Area: 37.3 Å^2