99707-07-0

Basic information

• Product Name: (C₅(CH₃)5)2ZrNC(C₆H₄CH₃)C(C₆H₄CH₃)N
• Synonyms: (C₅(CH₃)5)2ZrNC(C₆H₄CH₃)C(C₆H₄CH₃)N
• CAS NO: 99707-07-0
• Molecular Weight: 595.983
• Mol File: 99707-07-0.mol

Chemical Properties

• CAS DataBase Reference: (C₅(CH₃)5)2ZrNC(C₆H₄CH₃)C(C₆H₄CH₃)N(CAS DataBase Reference)
• NIST Chemistry Reference: (C₅(CH₃)5)2ZrNC(C₆H₄CH₃)C(C₆H₄CH₃)N(99707-07-0)
• EPA Substance Registry System: (C₅(CH₃)5)2ZrNC(C₆H₄CH₃)C(C₆H₄CH₃)N(99707-07-0)

Safety Data

• Hazardous Substances Data: 99707-07-0(Hazardous Substances Data)

Upstream product

• 104-85-8 para-methylbenzonitrile 

Downstream Products

• 99707-16-1 (C₅(CH₃)5)2Zr{NC(H)C₆H₄CH₃}2 

Relevant articles and documents

Nitrile-nitrile C-C coupling at group 4 metallocenes to form 1-metalla-2,5-diaza-cyclopenta-2,4-dienes: Synthesis and reactivity

The C-C coupling of aryl nitriles at Group 4 metallocenes leads to unusual ring-strained 1-metalla-2,5-diaza-cyclopenta-2,4-dienes. The structural, energetic, and chemical properties of these complexes are described. The reactions of these compounds towar

Reactions of alkyl and hydride derivatives of permethylscandocene and -zirconocene with nitriles and amines. Catalytic hydrogenation of tert-butyl cyanide with permethylscandocene hydride

The compounds Cp*2ScR (Cp* = η5-C5Me5; R = H, Me, p-tol) react readily with nitriles R′CN to provide azomethine complexes Cp*2ScNC(R)R′ containing a C=N double bond (v(CN) 1640-1680 cm-1). If Cp*2ScMe is used, further reaction may occur to give products containing two nitriles. The related complex Cp*2ZrH2 will insert two nitriles in a stepwise manner; however, the dimethyl analogue is unreactive toward nitriles. The compounds Cp*2ScNC(H)R may be hydrogenated under relatively mild conditions to yield the corresponding amide complexes Cp*2ScNHCH2R. This transformation is reversible; addition of ethylene leads to dehydrogenation of the amide complex and production of ethane. The amide complexes may be independently synthesized by reaction of Cp*2ScR (R = H, Me) and the corresponding amine, with resultant elimination of hydrogen or methane, respectively. Cp*2ScNHCH2CMe3 will catalytically hydrogenate (4 atm of H2) Me3CCN to Me3CCH2NH2; however, termination occurs by insertion of the nitrile into the scandium-amide bond to form Cp*2ScNC (CMe3)NHCH2CMe3, the NC bond of which is not hydrogenated under these conditions. Labeling experiments show that hydrogen can add reversibly across the Sc-N bond of the amide, and this step is believed to play a crucial role in the catalytic reaction.