3-(phenylmethylidene)oxolan-2-one

• ChemBase ID: 106731
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: O=C1OCC/C/1=C/c1ccccc1
• Canonical SMILES: O=C1OCC/C/1=C/c1ccccc1
• InChI: InChI=1S/C11H10O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: TWDMVZSYTMJVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylmethylidene)oxolan-2-one
• IUPAC Traditional name: 3-(phenylmethylidene)oxolan-2-one
• Synonyms: α-BENZYLIDENE-γ-BUTYROLACTONE

Database IDs

• CAS Number: 6285-99-0
• PubChem SID: 162087220
• PubChem CID: 914711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4373312
• LogD (pH = 7.4): 2.4373312
• Log P: 2.4373312
• Molar Refractivity: 50.4545 cm^3
• Polarizability: 19.401243 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201231

MP Biomedicals Rare Chemical collection