3-phenyloxolane-3-carbonitrile

• ChemBase ID: 798814
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: O1CC(CC1)(C#N)c1ccccc1
• Canonical SMILES: N#CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C11H11NO/c12-8-11(6-7-13-9-11)10-4-2-1-3-5-10/h1-5H,6-7,9H2
• InChIKey: RMHGNTHLEMUGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyloxolane-3-carbonitrile
• IUPAC Traditional name: 3-phenyloxolane-3-carbonitrile
• Synonyms: 3-phenyltetrahydrofuran-3-carbonitrile

Database IDs

• CAS Number: 1211595-32-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.656766
• LogD (pH = 7.4): 1.656766
• Log P: 1.656766
• Molar Refractivity: 50.2147 cm^3
• Polarizability: 19.33609 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%