2-phenyloxan-4-one

• ChemBase ID: 68573
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(CC(=O)CCO1)c1ccccc1
• Canonical SMILES: O=C1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C11H12O2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-5,11H,6-8H2
• InChIKey: WDYWHODSDKVYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyloxan-4-one
• IUPAC Traditional name: 2-phenyloxan-4-one
• Synonyms: 2-Phenyldihydro-2H-pyran-4(3H)-one

Database IDs

• CAS Number: 147688-62-8
• MDL Number: MFCD11112124
• PubChem SID: 162034304
• PubChem CID: 18976535

CALCULATED PROPERTIES

• Acid pKa: 18.049696
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.891753
• LogD (pH = 7.4): 1.891753
• Log P: 1.891753
• Molar Refractivity: 49.7707 cm^3
• Polarizability: 19.564268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%