2-azidoacetonitrile

• ChemBase ID: 245006
• Molecular Formular: C2H2N4
• Molecular Mass: 82.06408
• Monoisotopic Mass: 82.02794608
• SMILES: [N+](=[N-])=NCC#N
• Canonical SMILES: [N-]=[N+]=NCC#N
• InChI: InChI=1S/C2H2N4/c3-1-2-5-6-4/h2H2
• InChIKey: SOUAUNWBTJIQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azidoacetonitrile
• IUPAC Traditional name: 2-azidoacetonitrile
• Synonyms: 2-azidoacetonitrile

Database IDs

• MDL Number: MFCD14652230
• PubChem SID: 164300916
• PubChem CID: 3614086

CALCULATED PROPERTIES

• Acid pKa: 10.691007
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2763489
• LogD (pH = 7.4): -0.27656782
• Log P: -0.16230047
• Molar Refractivity: 19.6177 cm^3
• Polarizability: 6.6466017 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%