3-(4-chlorophenyl)-3-phenylpropanoic acid

• ChemBase ID: 37861
• Molecular Formular: C15H13ClO2
• Molecular Mass: 260.71552
• Monoisotopic Mass: 260.06040734
• SMILES: c1c(ccc(c1)C(c1ccccc1)CC(=O)O)Cl
• Canonical SMILES: OC(=O)CC(c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13ClO2/c16-13-8-6-12(7-9-13)14(10-15(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)
• InChIKey: CQGBVRBAVJLFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-phenylpropanoic acid
• Synonyms: 3-(4-Chlorophenyl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD09889759
• PubChem SID: 161001168
• PubChem CID: 13543735

CALCULATED PROPERTIES

• Acid pKa: 4.335222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8887792
• LogD (pH = 7.4): 1.1433585
• Log P: 4.0804305
• Molar Refractivity: 71.415 cm^3
• Polarizability: 27.812788 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false