2-(4-methoxyphenyl)-2-phenylacetic acid

• ChemBase ID: 40310
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(C(c1ccc(cc1)OC)c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H14O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,16,17)
• InChIKey: LLILURMTCOXPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-phenylacetic acid
• IUPAC Traditional name: (4-methoxyphenyl)(phenyl)acetic acid
• Synonyms: 2-(4-Methoxyphenyl)-2-phenylacetic acid; alpha-(4-Methoxyphenyl)phenylacetic acid; (4-Methoxyphenyl)(phenyl)acetic acid

Database IDs

• CAS Number: 21749-83-7
• MDL Number: MFCD00094073
• PubChem SID: 162045073
• PubChem CID: 3757932

CALCULATED PROPERTIES

• Acid pKa: 4.1450186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7592613
• LogD (pH = 7.4): 0.06001086
• Log P: 3.1301131
• Molar Refractivity: 68.4983 cm^3
• Polarizability: 26.624527 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 108 °C; 104-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%