2-[4-(3,5-dichlorophenyl)phenyl]acetic acid

• ChemBase ID: 796977
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: C(C(=O)O)c1ccc(cc1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-12-6-11(7-13(16)8-12)10-3-1-9(2-4-10)5-14(17)18/h1-4,6-8H,5H2,(H,17,18)
• InChIKey: KPEHTZJHYFTNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dichlorophenyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(3,5-dichlorophenyl)phenyl]acetic acid
• Synonyms: 2-(3',5'-Dichloro-[1,1'-biphenyl]-4-yl)acetic acid

Database IDs

• CAS Number: 669713-81-9

CALCULATED PROPERTIES

• Acid pKa: 4.004084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.960748
• LogD (pH = 7.4): 1.3095862
• Log P: 4.4663086
• Molar Refractivity: 72.1114 cm^3
• Polarizability: 29.191092 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%