4-benzoyloxane

• ChemBase ID: 274886
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C(=O)(c1ccccc1)C1CCOCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C12H14O2/c13-12(10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-5,11H,6-9H2
• InChIKey: GLRSKPCBJZOJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyloxane
• IUPAC Traditional name: 4-benzoyloxane
• Synonyms: 4-benzoyloxane

Database IDs

• MDL Number: MFCD16620356
• PubChem SID: 164330796
• PubChem CID: 54593414

CALCULATED PROPERTIES

• Acid pKa: 15.039042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9518992
• LogD (pH = 7.4): 1.9518992
• Log P: 1.9518992
• Molar Refractivity: 55.2115 cm^3
• Polarizability: 21.391098 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.213

Product Information

• Purity: 95%