2-[2-(3-ethoxyphenyl)phenyl]acetic acid

• ChemBase ID: 800351
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(C(=O)O)c1ccccc1c1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)c1ccccc1CC(=O)O
• InChI: InChI=1S/C16H16O3/c1-2-19-14-8-5-7-12(10-14)15-9-4-3-6-13(15)11-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
• InChIKey: HBOWLVHGSTUVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-ethoxyphenyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(3-ethoxyphenyl)phenyl]acetic acid
• Synonyms: (3'-Ethoxy-biphenyl-2-yl)-acetic acid

Database IDs

• CAS Number: 669713-68-2

CALCULATED PROPERTIES

• Acid pKa: 4.3564663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2854679
• LogD (pH = 7.4): 0.5361819
• Log P: 3.4573562
• Molar Refractivity: 73.7136 cm^3
• Polarizability: 29.843172 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%