2-ethoxy-2,2-diphenylacetic acid

• ChemBase ID: 234670
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(C(=O)O)(c1ccccc1)(c1ccccc1)OCC
• Canonical SMILES: CCOC(c1ccccc1)(c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H16O3/c1-2-19-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)
• InChIKey: SEUTWLXKEMEBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-2,2-diphenylacetic acid
• IUPAC Traditional name: ethoxydiphenylacetic acid
• Synonyms: ethoxy(diphenyl)acetic acid

Database IDs

• CAS Number: 7495-45-6
• MDL Number: MFCD00426098
• PubChem SID: 164290580
• PubChem CID: 24119

CALCULATED PROPERTIES

• Acid pKa: 3.8297448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8840091
• LogD (pH = 7.4): 0.30901194
• Log P: 3.5574815
• Molar Refractivity: 72.9819 cm^3
• Polarizability: 28.475233 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.17

Product Information

• Purity: 95%