75061-73-3

Basic information

• Product Name: dicyclopentadienylphenylzirconium(IV) chloride
• Synonyms: dicyclopentadienylphenylzirconium(IV) chloride
• CAS NO: 75061-73-3
• Molecular Weight: 333.972
• Mol File: 75061-73-3.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: dicyclopentadienylphenylzirconium(IV) chloride(CAS DataBase Reference)
• NIST Chemistry Reference: dicyclopentadienylphenylzirconium(IV) chloride(75061-73-3)
• EPA Substance Registry System: dicyclopentadienylphenylzirconium(IV) chloride(75061-73-3)

Safety Data

• Hazardous Substances Data: 75061-73-3(Hazardous Substances Data)

Upstream product

• 1291-32-3 zirconocene dichloride 
• 591-51-5 phenyllithium 
• 23616-79-7 benzyltri(n-butyl)ammonium chloride 

Downstream Products

• 157581-09-4 2-(but-3-en-1-yl)-1,1′-biphenyl 
• 644-08-6 4-Methylbiphenyl 
• 2920-38-9 4-cyano-1,1'-biphenyl 
• 613-37-6 4-methoxylbiphenyl 
• 2051-62-9 4'-biphenyl chloride 
• 29460-97-7 2-phenylpyrazine 
• 42260-39-9 2-chloro-4-(phenyl)pyridine 
• 1093343-35-1 (E)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-octene 
• 1093343-38-4 (Z)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-phenyl-1-hexene 

Relevant articles and documents

Copper-catalysed cross-coupling of arylzirconium reagents with aryl and heteroaryl iodides

An unprecedented CuI-catalysed cross-coupling of arylzirconium reagents with aryl and heteroaryl iodides is reported. Mechanistic studies with a Cp2ZrAr2 complex revealed that Cp2Zr(Ar)(Cl) is the reactive species that undergoes transmetalation with (PN-1)CuI. In addition, experiments with radical probes indicated that the reaction proceeds via a non-radical pathway. This journal is

Cationic zirconocene and hafnocene aryl complexes

Cationic (C5H4R)2ZrAr+ aryl species (2a-d: R = H; Ar = o-tolyl (a), 2-Me-4-F-C6H3 (b), 3-F-C6H4 (c), Ph (d); 2e: R = Me, Ar = Ph) are generated by the reaction of a 1:1 mixture of (C5H4R) 2ZrAr2 and (C5H4R) 2ZrMe2 with 2 equiv of [CPh3][B(C 6F5)4] via methide abstraction and ligand exchange steps. Complex 2d and the Cp2HfAr+ analogues (2f,g: Ar = o-tolyl (f), Ph (g)) are generated by the reaction Of Cp 2MAr2 with [C6Me6H] [B (C 6F5)4]. NMR studies suggest that these metallocene aryl cations exist as (C5H4R) 2M(Ar)(RCl)+ solvent adducts in chlorocarbon solution. NMR and DFT studies show that the (C5H4R)2Zr(Ar) (RCl)+ species contain β-C-H-Zr agostic interactions involving an ortho-aryl hydrogen. The endo isomers, in which the β-agostic interaction occupies the central coordination site, are ca. 5 kcal/mol more stable than the exo isomers, in which the β-agostic interaction occupies a lateral site. The aryl agostic interactions are weaker for Hf than Zr, and Cp2Hf(Ph)(C 6D5Cl)+ (2g·C6D 5Cl) does not contain an agostic interaction.