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

• ChemBase ID: 800348
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(C(=O)O)c1cccc(c1)c1cc(ccc1)C(=O)C
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H14O3/c1-11(17)13-5-3-7-15(10-13)14-6-2-4-12(8-14)9-16(18)19/h2-8,10H,9H2,1H3,(H,18,19)
• InChIKey: XHXUYPFXMBYHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-13-9

CALCULATED PROPERTIES

• Acid pKa: 4.1942945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4917805
• LogD (pH = 7.4): -0.22146343
• Log P: 2.815867
• Molar Refractivity: 72.9046 cm^3
• Polarizability: 29.21237 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%