2-[(4-chlorophenyl)methyl]-3-phenylpropanoic acid

• ChemBase ID: 286409
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: C(=O)(C(Cc1ccc(Cl)cc1)Cc1ccccc1)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H15ClO2/c17-15-8-6-13(7-9-15)11-14(16(18)19)10-12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,18,19)
• InChIKey: SVVHATPUNLVMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-3-phenylpropanoic acid
• Synonyms: 2-[(4-chlorophenyl)methyl]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12722927
• PubChem SID: 180671940
• PubChem CID: 21023748

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.6457722
• LogD (pH = 7.4): 1.889951
• Log P: 4.7809663
• Molar Refractivity: 76.0419 cm^3
• Polarizability: 29.655966 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.3960876
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 4.343

Product Information

• Purity: 95%