2-[2-(3-chlorophenyl)phenyl]acetic acid

• ChemBase ID: 800361
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: C(C(=O)O)c1ccccc1c1cc(ccc1)Cl
• Canonical SMILES: OC(=O)Cc1ccccc1c1cccc(c1)Cl
• InChI: InChI=1S/C14H11ClO2/c15-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: OKLHONAWHJKQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chlorophenyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(3-chlorophenyl)phenyl]acetic acid
• Synonyms: (3'-Chloro-biphenyl-2-yl)-acetic acid

Database IDs

• CAS Number: 669713-84-2

CALCULATED PROPERTIES

• Acid pKa: 4.381008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.713131
• LogD (pH = 7.4): 0.95969415
• Log P: 3.8622642
• Molar Refractivity: 67.3066 cm^3
• Polarizability: 27.327345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%