4-(3-chlorophenyl)benzoic acid

• ChemBase ID: 91589
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: O=C(c1ccc(cc1)c1cc(ccc1)Cl)O
• Canonical SMILES: Clc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: SJIVTXJWSYIMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5728-43-8
• MDL Number: MFCD03424593
• PubChem SID: 162078288
• PubChem CID: 2757417

CALCULATED PROPERTIES

• Acid pKa: 4.0661273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4359922
• LogD (pH = 7.4): 0.76217693
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.458912 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-250°C

Safety Information

• Storage Warning: Irritant