2-[4-(3,4-dichlorophenyl)phenyl]acetic acid

• ChemBase ID: 76246
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: O=C(Cc1ccc(cc1)c1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-12-6-5-11(8-13(12)16)10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)
• InChIKey: OVVGQMBWSLQKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03840115
• PubChem SID: 162041153
• PubChem CID: 3673113

CALCULATED PROPERTIES

• Acid pKa: 4.1209555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0725496
• LogD (pH = 7.4): 1.3806596
• Log P: 4.4663086
• Molar Refractivity: 72.1114 cm^3
• Polarizability: 29.21731 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true