3-(2-chlorophenyl)benzoic acid

• ChemBase ID: 91585
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: Clc1c(cccc1)c1cc(ccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9ClO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: XGEMSZNXYHULJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)benzoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)benzoic acid
• Synonyms: 2'-Chloro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 168619-03-2
• MDL Number: MFCD03424596
• PubChem SID: 162078284
• PubChem CID: 2757414

CALCULATED PROPERTIES

• Acid pKa: 3.9914062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3643646
• LogD (pH = 7.4): 0.71812034
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.46698 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant