2-(4-chlorophenyl)benzoic acid

• ChemBase ID: 43168
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1(c(c2ccc(cc2)Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H9ClO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,(H,15,16)
• InChIKey: LCDIWTLDJLGFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7079-15-4
• MDL Number: MFCD03426504
• PubChem SID: 162047931
• PubChem CID: 2757418

CALCULATED PROPERTIES

• Acid pKa: 3.680864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0648062
• LogD (pH = 7.4): 0.569017
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.462023 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%