2-(4-methylphenyl)-2-phenylacetic acid

• ChemBase ID: 76222
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(C(c1ccc(cc1)C)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C15H14O2/c1-11-7-9-13(10-8-11)14(15(16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,16,17)
• InChIKey: JYDAJZSDPZCZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-phenylacetic acid
• IUPAC Traditional name: (4-methylphenyl)(phenyl)acetic acid
• Synonyms: 2-(4-Methylphenyl)-2-phenylacetic acid; (4-methylphenyl)(phenyl)acetic acid

Database IDs

• MDL Number: MFCD00983826
• PubChem SID: 162041130
• PubChem CID: 15890

CALCULATED PROPERTIES

• Acid pKa: 4.5212026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7802653
• LogD (pH = 7.4): 1.0094483
• Log P: 3.8012056
• Molar Refractivity: 67.0763 cm^3
• Polarizability: 25.882996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.614

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%