2-(2-chlorophenyl)benzoic acid

• ChemBase ID: 91584
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: Clc1c(cccc1)c1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccccc1Cl
• InChI: InChI=1S/C13H9ClO2/c14-12-8-4-3-6-10(12)9-5-1-2-7-11(9)13(15)16/h1-8H,(H,15,16)
• InChIKey: AXQNGPFNBORSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14498-95-4
• MDL Number: MFCD00093800
• PubChem SID: 162078283
• PubChem CID: 2756669

CALCULATED PROPERTIES

• Acid pKa: 3.6238759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0097787
• LogD (pH = 7.4): 0.5475408
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.472822 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%