2-cyclobutylacetonitrile

• ChemBase ID: 143699
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: C1CC(C1)CC#N
• Canonical SMILES: N#CCC1CCC1
• InChI: InChI=1S/C6H9N/c7-5-4-6-2-1-3-6/h6H,1-4H2
• InChIKey: BWFYLNLITXLIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutylacetonitrile
• IUPAC Traditional name: 2-cyclobutylacetonitrile
• Synonyms: Cyclobutylacetonitrile; cyclobutylacetonitrile

Database IDs

• CAS Number: 4426-03-3
• MDL Number: MFCD09038154
• PubChem SID: 162237916
• PubChem CID: 22990584

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.2475696
• LogD (pH = 7.4): 1.2475696
• Log P: 1.2475696
• Molar Refractivity: 28.1983 cm^3
• Polarizability: 10.893077 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H9N

DETAILS

Sigma Aldrich - CBR00052

Other Notes
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Legal Information
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