2-methyl-2-(4-phenylphenyl)propanoic acid

• ChemBase ID: 242492
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: C(C(=O)O)(c1ccc(cc1)c1ccccc1)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C16H16O2/c1-16(2,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,17,18)
• InChIKey: OSLDJEURSCSPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: methyl-4-phenylmandelic acid
• Synonyms: 2-methyl-2-(4-phenylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD11895072
• PubChem SID: 164298402
• PubChem CID: 288877

CALCULATED PROPERTIES

• Acid pKa: 4.705792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4991214
• LogD (pH = 7.4): 1.7213689
• Log P: 4.35722
• Molar Refractivity: 71.5773 cm^3
• Polarizability: 29.20702 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 4.01

Product Information

• Purity: 95%