43044-76-4

Basic information

• Product Name: 4-Isoxazolecarbonitrile, 2,3-dihydro-2-methyl-3-phenyl-
• CAS NO: 43044-76-4
• Molecular Formula: C11H10N2O
• Molecular Weight: 186.213
• Mol File: 43044-76-4.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: 4-Isoxazolecarbonitrile, 2,3-dihydro-2-methyl-3-phenyl-(CAS DataBase Reference)
• NIST Chemistry Reference: 4-Isoxazolecarbonitrile, 2,3-dihydro-2-methyl-3-phenyl-(43044-76-4)
• EPA Substance Registry System: 4-Isoxazolecarbonitrile, 2,3-dihydro-2-methyl-3-phenyl-(43044-76-4)

Safety Data

• Hazardous Substances Data: 43044-76-4(Hazardous Substances Data)

Upstream product

• 1070-71-9 propiolonitrile 
• 3376-23-6 C-phenyl-N-methylnitrone 
• 78759-39-4 trans-4-Cyano-5-nitro-cis-3-phenyl-N-methylisoxazolidine 
• 3376-23-6 N-methyl-α-phenylnitrone 

Relevant articles and documents

The model of 1,3-dipolar cycloaddition reaction of 4,5-dihydro-1H-imidazole 3-oxide derivatives with alkynes

The influence of solvents and different structural factors on the rate of 1,3-dipolar cycloaddition reaction of the 4,5-dihydro-1H-imidazole 3-oxide derivatives with alkynes have been studied. Nitrones and alkynes have been ranged by their relative activity in this reaction. Using the DFT calculation with the triple zets basis set, the energy profile of the reaction has been plotted, and the structures and energy characteristics of the transition states have been determined. The mechanism of this reaction has been shown to be concerted and asynchronous. The validity of the used computational approach for the detailed investigation of 1,3-dipolar cycloaddition of nitrones has been demonstrated.