2-(3,4-dichlorophenyl)-2-phenylacetic acid

• ChemBase ID: 76220
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: O=C(C(c1ccc(c(c1)Cl)Cl)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)Cl)c1ccccc1
• InChI: InChI=1S/C14H10Cl2O2/c15-11-7-6-10(8-12(11)16)13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: XHOSLHVZDULGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-2-phenylacetic acid
• IUPAC Traditional name: (3,4-dichlorophenyl)(phenyl)acetic acid
• Synonyms: 2-(3,4-dichlorophenyl)-2-phenylacetic acid

Database IDs

• CAS Number: 88875-60-9
• MDL Number: MFCD01631957
• PubChem SID: 162041128
• PubChem CID: 3666800

CALCULATED PROPERTIES

• Acid pKa: 3.7527921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7480733
• LogD (pH = 7.4): 1.212446
• Log P: 4.495874
• Molar Refractivity: 71.6447 cm^3
• Polarizability: 27.893806 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true