4,6-diphenyl-2H-pyran-2-one

• ChemBase ID: 81055
• Molecular Formular: C17H12O2
• Molecular Mass: 248.27598
• Monoisotopic Mass: 248.08372962
• SMILES: o1c(cc(cc1=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=c1cc(cc(o1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H12O2/c18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14/h1-12H
• InChIKey: DDGIHXFDWLCKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diphenyl-2H-pyran-2-one
• IUPAC Traditional name: 4,6-diphenylpyran-2-one
• Synonyms: 4,6-diphenyl-2H-pyran-2-one; 4,6-Diphenyl-2-pyrone; 4,6-二苯基-2-吡喃酮

Database IDs

• CAS Number: 17372-52-0
• MDL Number: MFCD00031018
• PubChem SID: 162068174
• PubChem CID: 296685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5598257
• LogD (pH = 7.4): 3.5598257
• Log P: 3.5598257
• Molar Refractivity: 76.1556 cm^3
• Polarizability: 28.849363 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%