prop-2-ynenitrile

• ChemBase ID: 126773
• Molecular Formular: C3HN
• Molecular Mass: 51.04674
• Monoisotopic Mass: 51.01089904
• SMILES: C#CC#N
• Canonical SMILES: C#CC#N
• InChI: InChI=1S/C3HN/c1-2-3-4/h1H
• InChIKey: LNDJVIYUJOJFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-ynenitrile
• IUPAC Traditional name: cyanoacetylene
• Synonyms: Propiolonitrile; Cyanoethyne; Monocyanoacetylene; 2-Propynenitrile; Cyanoacetylene

Database IDs

• CAS Number: 1070-71-9
• PubChem SID: 162221101
• PubChem CID: 14055
• Wikipedia Title: Cyanoacetylene

CALCULATED PROPERTIES

• Acid pKa: 18.429834
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.40658528
• LogD (pH = 7.4): 0.40658528
• Log P: 0.40658528
• Molar Refractivity: 14.7633 cm^3
• Polarizability: 5.0054793 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5°C
• Boiling Point: 42.5°C