1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

• ChemBase ID: 293826
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: O=C1C2(c3ccccc3)CC2CO1
• Canonical SMILES: O=C1OCC2C1(C2)c1ccccc1
• InChI: InChI=1S/C11H10O2/c12-10-11(6-9(11)7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: WZGFIZUMKYUMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
• IUPAC Traditional name: 1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
• Synonyms: 1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one

Database IDs

• CAS Number: 63106-93-4
• PubChem SID: 180679357
• PubChem CID: 11745119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8390341
• LogD (pH = 7.4): 1.8390341
• Log P: 1.8390341
• Molar Refractivity: 47.547 cm^3
• Polarizability: 18.837843 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%