3-(2-chlorophenyl)-3-phenylpropanoic acid

• ChemBase ID: 37857
• Molecular Formular: C15H13ClO2
• Molecular Mass: 260.71552
• Monoisotopic Mass: 260.06040734
• SMILES: c1cccc(c1Cl)C(c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C15H13ClO2/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13H,10H2,(H,17,18)
• InChIKey: UXRBWQKJQGCCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-phenylpropanoic acid
• Synonyms: 3-(2-Chlorophenyl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12028375
• PubChem SID: 161001164
• PubChem CID: 22215650

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.8884277
• LogD (pH = 7.4): 1.143078
• Log P: 4.0804305
• Molar Refractivity: 71.415 cm^3
• Polarizability: 27.816528 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.3348446
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false