1391936-17-6

Basic information

• Product Name: C₃H(C(CH₃)3)2N₂C(C₆H₅)NB(C₆F₅)2
• CAS NO: 1391936-17-6
• Molecular Weight: 627.336
• Mol File: 1391936-17-6.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₃H(C(CH₃)3)2N₂C(C₆H₅)NB(C₆F₅)2(CAS DataBase Reference)
• NIST Chemistry Reference: C₃H(C(CH₃)3)2N₂C(C₆H₅)NB(C₆F₅)2(1391936-17-6)
• EPA Substance Registry System: C₃H(C(CH₃)3)2N₂C(C₆H₅)NB(C₆F₅)2(1391936-17-6)

Safety Data

• Hazardous Substances Data: 1391936-17-6(Hazardous Substances Data)

Upstream product

• 1260215-15-3 1-[bis(pentafluorophenyl)boryl]-3,5-di-tert-butyl-1H-pyrazole 
• 100-47-0 benzonitrile 

Relevant articles and documents

Fixation of carbon dioxide and related small molecules by a bifunctional frustrated pyrazolylborane Lewis pair

The bifunctional frustrated Lewis pair 1-[bis(pentafluorophenyl)boryl]-3,5- di-tert-butyl-1H-pyrazole (1) was employed for small molecule fixation by reaction with carbon dioxide, paraformaldehyde, tert-butyl isocyanate, tert-butyl isothiocyanate, methyl isothiocyanate and benzonitrile, affording the adducts 3-8 as zwitterionic, bicyclic boraheterocycles. Treatment of 1 with tert-butyl isocyanide gave the isocyanide-borane complex 9, whereas the zwitterionic alkynylborate 10 was formed by C-H bond activation of phenylacetylene. The molecular structures of all products 3-10 were established by X-ray diffraction analyses. DFT calculations at the M06-2X/6-311++G(d,p) level of theory revealed that CO2 fixation by 1 and formation of the adduct 3 is strongly exothermic and proceeds with a low energy barrier of approximately 7.3 kcal mol-1via an intermediate van der Waals complex.