3-(4-chlorophenyl)benzoic acid

• ChemBase ID: 91590
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: O=C(c1cccc(c1)c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9ClO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,(H,15,16)
• InChIKey: OWFMSKZVCPGDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)benzoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)benzoic acid
• Synonyms: 4'-Chloro-[1,1'-biphenyl]-3-carboxylic acid; 4'-chlorobiphenyl-3-carboxylic acid

Database IDs

• CAS Number: 4655-10-1
• MDL Number: MFCD03426505
• PubChem SID: 162078289
• PubChem CID: 2757419

CALCULATED PROPERTIES

• Acid pKa: 3.9987047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3713734
• LogD (pH = 7.4): 0.72228634
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.4564 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant