2-(azepan-1-yl)acetonitrile

• ChemBase ID: 33379
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N#CCN1CCCCCC1
• Canonical SMILES: N#CCN1CCCCCC1
• InChI: InChI=1S/C8H14N2/c9-5-8-10-6-3-1-2-4-7-10/h1-4,6-8H2
• InChIKey: OHKGIEVCPHMZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)acetonitrile
• IUPAC Traditional name: 2-(azepan-1-yl)acetonitrile
• Synonyms: Azepan-1-ylacetonitrile

Database IDs

• CAS Number: 54714-50-0
• MDL Number: MFCD00014115
• PubChem SID: 160996686
• PubChem CID: 41164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19243419
• LogD (pH = 7.4): 0.99068755
• Log P: 1.0210364
• Molar Refractivity: 41.795 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false