pent-4-ynenitrile

• ChemBase ID: 65478
• Molecular Formular: C5H5N
• Molecular Mass: 79.0999
• Monoisotopic Mass: 79.04219917
• SMILES: C#CCCC#N
• Canonical SMILES: C#CCCC#N
• InChI: InChI=1S/C5H5N/c1-2-3-4-5-6/h1H,3-4H2
• InChIKey: VMUWIDHKAIGONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-ynenitrile
• IUPAC Traditional name: pent-4-ynenitrile
• Synonyms: 4-Cyano-1-butyne; pent-4-ynenitrile

Database IDs

• CAS Number: 19596-07-7
• MDL Number: MFCD00041563
• PubChem SID: 162031217
• PubChem CID: 140560

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.6171216
• Log P: 0.6171216
• Molar Refractivity: 23.9135 cm^3
• Polarizability: 8.682315 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6171216

PROPERTIES

Physical Property

• Boiling Point: 60°C/10mm
• Density: 0.88
• Refractive Index: 1.4369
• Hydrophobicity(logP): 0.185

Safety Information

• Storage Warning: FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%