817578-05-5

Basic information

• Product Name: [(C₅Me₅)2Zr(Me)(ClC₆D₅)][B(C₆F₅)4]
• Synonyms: [(C₅Me₅)2Zr(Me)(ClC₆D₅)][B(C₆F₅)4]
• CAS NO: 817578-05-5
• Molecular Weight: 1173.28
• Mol File: 817578-05-5.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: [(C₅Me₅)2Zr(Me)(ClC₆D₅)][B(C₆F₅)4](CAS DataBase Reference)
• NIST Chemistry Reference: [(C₅Me₅)2Zr(Me)(ClC₆D₅)][B(C₆F₅)4](817578-05-5)
• EPA Substance Registry System: [(C₅Me₅)2Zr(Me)(ClC₆D₅)][B(C₆F₅)4](817578-05-5)

Safety Data

• Hazardous Substances Data: 817578-05-5(Hazardous Substances Data)

Upstream product

• 67108-80-9 bis(pentamethylcyclopentadienyl)zirconium dimethyl 
• 3114-55-4 chlorobenzene-d⁽⁵⁾ 

Downstream Products

• 817577-79-0 [(C₅Me₅)2ZrCl(ClC₆D₅)][B(C₆F₅)4] 
• 817577-71-2 [(C5Me5)2Zr(η2-C,Cl-2-Cl-C6D4)][B(C6F5)4] 

Relevant articles and documents

Structures and reactivity of Zr(IV) chlorobenzene complexes

The synthesis, structures, and unusual reactivity of (C5R5)2ZrR′(ClPh)+ chlorobenzene complexes are described. The reaction of (C5R5)2ZrR′2 with [Ph3C][B(C6F5)4] in C6D5Cl affords [(C5R5)2ZrR′(ClC6D5)][B(C6F5)4] chlorobenzene complexes (1-d5, R′ = CH2Ph and (C5R5)2 = (C5H5)5; 2a-d-d5, R′ = Me and (C5R5)2 = rac-(1,2-ethylene(bis)indenyl) (2a), (C5H5)5 (2b), (C5H4Me)2 (2c), (C5Me5)2 (2d, C5Me5 = Cp*)). Complexes 1 and 2b,c are thermally robust but are converted to [{(C5R5)5Zr(μ-Cl)}2][B(C6F5)4]2 (4b,c) by a photochemical process in ClPh solution. In contrast, 2d undergoes facile thermal ortho-C-H activation to yield [Cp*2Zr(η2-C,Cl-2-Cl-C6H5)][B(C6F5)4] (5), which slowly rearranges to [(η4,η1-C5Me5C6H4)Cp*ZrCl][B(C6F5)4] (6) via β-Cl elimination and benzyne insertion into a Zr-CCp* bond. The higher thermal reactivity of 2d versus that of 1 and 2b,c is attributed to steric crowding associated with the Cp* ligands of 2d, which forces a ClPh ortho-hydrogen close to the Zr-Me group. Copyright