2-(4-chlorophenyl)-2-phenylacetic acid

• ChemBase ID: 76218
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: O=C(C(c1ccc(cc1)Cl)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClO2/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
• InChIKey: YSPUGNBNEKEGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-phenylacetic acid
• IUPAC Traditional name: (4-chlorophenyl)(phenyl)acetic acid
• Synonyms: 2-(4-Chlorophenyl)-2-phenylacetic acid

Database IDs

• CAS Number: 21771-88-0
• MDL Number: MFCD01631956
• PubChem SID: 162041126
• PubChem CID: 4586574

CALCULATED PROPERTIES

• Acid pKa: 4.042106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4227285
• LogD (pH = 7.4): 0.75740606
• Log P: 3.891829
• Molar Refractivity: 66.8399 cm^3
• Polarizability: 25.969872 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant