2-methyloxolane-2-carbonitrile

• ChemBase ID: 34331
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1OC(CC1)(C#N)C
• Canonical SMILES: N#CC1(C)CCCO1
• InChI: InChI=1S/C6H9NO/c1-6(5-7)3-2-4-8-6/h2-4H2,1H3
• InChIKey: ANKPAVMLGPOZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxolane-2-carbonitrile
• IUPAC Traditional name: 2-methyloxolane-2-carbonitrile
• Synonyms: 2-Methyltetrahydrofuran-2-carbonitrile; 2-Methyltetrahydro-2-furancarbonitrile; 2-methyltetrahydro-2-furancarbonitrile; 2-methyloxolane-2-carbonitrile

Database IDs

• CAS Number: 19679-75-5
• MDL Number: MFCD06797636
• PubChem SID: 160997638
• PubChem CID: 89197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7110013
• LogD (pH = 7.4): 0.7110013
• Log P: 0.7110013
• Molar Refractivity: 30.076 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): 0.294

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H9NO

DETAILS

Sigma Aldrich - CBR00119

Other Notes
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Legal Information
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