4-phenyloxane-4-carbonitrile

• ChemBase ID: 58158
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(ccccc1)C1(CCOCC1)C#N
• Canonical SMILES: N#CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H13NO/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5H,6-9H2
• InChIKey: JQZWMLYXWOBPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyloxane-4-carbonitrile
• IUPAC Traditional name: 4-phenyloxane-4-carbonitrile
• Synonyms: 4-Phenyltetrahydro-2H-pyran-4-carbonitrile

Database IDs

• MDL Number: MFCD00085697
• PubChem SID: 162062921
• PubChem CID: 222960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9454272
• LogD (pH = 7.4): 1.9454272
• Log P: 1.9454272
• Molar Refractivity: 54.9697 cm^3
• Polarizability: 21.179865 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.186

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%