4-(2-chlorophenyl)benzoic acid

• ChemBase ID: 91586
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: Clc1c(cccc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: AOTYKBXXCYCXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)benzoic acid
• IUPAC Traditional name: 4-(2-chlorophenyl)benzoic acid
• Synonyms: 2'-Chloro-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 3808-93-3
• MDL Number: MFCD03424594
• PubChem SID: 162078285
• PubChem CID: 160722

CALCULATED PROPERTIES

• Acid pKa: 4.0291696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4006014
• LogD (pH = 7.4): 0.7399982
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.467846 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant