2-[4-(4-chlorophenyl)phenyl]acetic acid

• ChemBase ID: 800363
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: C(C(=O)O)c1ccc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClO2/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: LDEMYLVVZJLDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(4-chlorophenyl)phenyl]acetic acid
• Synonyms: (4'-Chloro-biphenyl-4-yl)-acetic acid

Database IDs

• CAS Number: 5525-72-4

CALCULATED PROPERTIES

• Acid pKa: 4.481897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.805719
• LogD (pH = 7.4): 1.0387018
• Log P: 3.8622642
• Molar Refractivity: 67.3066 cm^3
• Polarizability: 27.324547 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%