oxane-4-carbonitrile

• ChemBase ID: 34341
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1COCCC1C#N
• Canonical SMILES: N#CC1CCOCC1
• InChI: InChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
• InChIKey: RLZJFTOYCVIYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-carbonitrile
• IUPAC Traditional name: oxane-4-carbonitrile
• Synonyms: Tetrahydro-2H-pyran-4-carbonitrile; 4-Cyanotetrahydro-4H-pyran; oxane-4-carbonitrile

Database IDs

• CAS Number: 4295-99-2
• MDL Number: MFCD08690357
• PubChem SID: 160997648
• PubChem CID: 11815837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25560895
• LogD (pH = 7.4): 0.25560895
• Log P: 0.25560895
• Molar Refractivity: 30.3737 cm^3
• Polarizability: 11.598407 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.762

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%