1-(6-acetylbiphenylen-2-yl)ethan-1-one

• ChemBase ID: 76476
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: O=C(c1cc2c(cc1)c1cc(ccc21)C(=O)C)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)c1c2cc(cc1)C(=O)C
• InChI: InChI=1S/C16H12O2/c1-9(17)11-3-5-13-15(7-11)14-6-4-12(10(2)18)8-16(13)14/h3-8H,1-2H3
• InChIKey: XUAXSOPQGBALPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-acetylbiphenylen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-acetylbiphenylen-2-yl)ethanone
• Synonyms: 2,6-Diacetylbiphenylene

Database IDs

• CAS Number: 3509-59-9
• MDL Number: MFCD02258860
• PubChem SID: 162041380
• PubChem CID: 287172

CALCULATED PROPERTIES

• Acid pKa: 15.716748
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4097457
• LogD (pH = 7.4): 2.4097457
• Log P: 2.4097457
• Molar Refractivity: 71.078 cm^3
• Polarizability: 29.49997 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-255°C