38598-52-6

Basic information

• Product Name: 2-phenylethynyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide
• CAS NO: 38598-52-6
• Molecular Weight: 257.312
• Mol File: 38598-52-6.mol

Chemical Properties

• CAS DataBase Reference: 2-phenylethynyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide(CAS DataBase Reference)
• NIST Chemistry Reference: 2-phenylethynyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide(38598-52-6)
• EPA Substance Registry System: 2-phenylethynyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide(38598-52-6)

Safety Data

• Hazardous Substances Data: 38598-52-6(Hazardous Substances Data)

Upstream product

• 14538-51-3 2,3-bis(hydroxyamino)-2,3-dimethylbutane monosulfate 
• 104-55-2 3-phenyl-propenal 

Relevant articles and documents

Synthesis and magnetic properties of stable radical derivatives carrying a phenylacetylene unit

A nitronyl nitroxide derivative, 2-phenylethynyl-4,4,5,5-tetramethyl-4,5-dihydro-1Himidazol- 1-oxyl-3-oxide (1), and two verdazyl derivatives carrying a phenylacetylene unit, 1,5-diphenyl-3-phenylethynyl-6-oxo-1,2,4,5-tetrazin-2-yl (2) and 1,5-diisopropyl-3-phenylethynyl- 6-oxo-1,2,4,5-tetrazin-2-yl (3), were synthesized and their packing structures were studied by X-ray crystallographic analysis and magnetically characterized in the solid state. While 1 and 3 had an isolated doublet spin state, 2 formed an antiferromagnetically coupled pair (2J/kB = -118 K). Density functional theory (DFT) calculations reveal that the spin density polarized in the phenyl group decreases as the dihedral angle between the phenyl ring and radical plane increases.