3,4-diphenylbutanoic acid

• ChemBase ID: 282965
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: C(CC(=O)O)(Cc1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C16H16O2/c17-16(18)12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)
• InChIKey: JOBZTAYSABJDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diphenylbutanoic acid
• IUPAC Traditional name: 3,4-diphenylbutanoic acid
• Synonyms: 3,4-diphenylbutanoic acid

Database IDs

• MDL Number: MFCD00094401
• PubChem SID: 180668496
• PubChem CID: 12484125

CALCULATED PROPERTIES

• Acid pKa: 4.7673373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1152403
• LogD (pH = 7.4): 1.3391364
• Log P: 3.9209545
• Molar Refractivity: 71.2112 cm^3
• Polarizability: 27.811996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.72

Product Information

• Purity: 95%