1186120-12-6

Basic information

• Product Name: C₁₃H₉N₃O₄
• CAS NO: 1186120-12-6
• Molecular Weight: 271.232
• Mol File: 1186120-12-6.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₁₃H₉N₃O₄(CAS DataBase Reference)
• NIST Chemistry Reference: C₁₃H₉N₃O₄(1186120-12-6)
• EPA Substance Registry System: C₁₃H₉N₃O₄(1186120-12-6)

Safety Data

• Hazardous Substances Data: 1186120-12-6(Hazardous Substances Data)

Upstream product

• 3702-88-3 5-nitrobenzofuroxane 
• 1137-96-8 N-(benzylidene)aniline N-oxide 

Downstream Products

• 1186120-00-2 C₁₃H₈N₃O₄ 

Relevant articles and documents

Effect of substituents on spin density in benzimidazole nitronyl nitroxide radicals studied by electron spin resonance

Several novel benzimidazole-3-oxide-1-oxyl radicals with substituents at 5 and/or 6 position were synthesized. The ESR analysis of nitrogen hyperfine coupling constants (hfccs) revealed that substituents at 5 and 6-position affect the spin density to greater extent than substituents on the phenyl ring at 2-position. Density functional theory calculations of nitrogen hfccs were performed using several different Pople type basis sets, as well as double and triple zeta quality individual gauge for localized orbital (IGLO-II, IGLO-III) and electron paramagnetic resonance (EPR-II, EPR-II) basis sets. Experimental and theoretical hfccs are compared.