(2E)-3-aminobut-2-enenitrile

• ChemBase ID: 123387
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: N#C/C=C(/N)\C
• Canonical SMILES: C/C(=C\C#N)/N
• InChI: InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3/b4-2+
• InChIKey: DELJOESCKJGFML-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-aminobut-2-enenitrile
• IUPAC Traditional name: (2E)-3-aminobut-2-enenitrile
• Synonyms: (E)-3-aminobut-2-enenitrile; Diacetonitrile; 3-Iminobutyronitrile; 3-Aminocrotononitrile, (E)+(Z); 3-氨基丁烯腈, (E)+(Z)

Database IDs

• CAS Number: 1118-61-2
• EC Number: 214-266-2
• MDL Number: MFCD00008071
• Beilstein Number: 1719815
• PubChem SID: 162217740
• PubChem CID: 5324720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4003924
• LogD (pH = 7.4): -0.39772528
• Log P: -0.3976912
• Molar Refractivity: 25.725 cm^3
• Polarizability: 8.83456 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 70-75°C
• Boiling Point: 120°C/4mm
• Flash Point: 154°C(309°F)

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/22-36/37
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H319-H317
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A

Product Information

• Purity: 97%

REFERENCES

• Reaction with aryldiazonium salts gave, instead of the expected triazene, 2-arylhydrazono-3-ketobutyronitrile by electrophilic attack at the ɑ-carbon and hydrolysis of the resulting imine: Can. J. Chem., 73, 169 (1995).