12109-71-6

Basic information

• Product Name: Bis(methylcyclopentadienyl)zirconium dichloride
• Synonyms: dichlorobis[(1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl]-zirconiu;BIS(METHYLCYCLOPENTADIENYL)ZIRCONIUM DICHLORIDE;BIS(METHYLCYCLOPENTADIENYL)ZIRCONIUM(IV) DICHLORIDE;Bis(methylcyclopentadienyl)zirkoniumdichlorid;Zirconium, dichlorobis[(1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl]-;Bis(methylcyclopentadienyl)zirconium(Ⅳ) dichloride;Zirconium,dichlorobis[(1,2,3,4,5-h)-1-methyl-2,4-cyclopentadien-1-yl]-
• CAS NO: 12109-71-6
• Molecular Formula: C₁₂H₁₄Cl₂Zr
• Molecular Weight: 320.37
• Mol File: 12109-71-6.mol
• Article Data: 1

Chemical Properties

• Melting Point: 180.5-184 °C(lit.)
• Boiling Point: 85.8 °C at 760 mmHg
• Flash Point: °C
• Appearance: grey flakes
• Density: g/cm³
• Sensitive: Moisture Sensitive
• CAS DataBase Reference: Bis(methylcyclopentadienyl)zirconium dichloride(CAS DataBase Reference)
• NIST Chemistry Reference: Bis(methylcyclopentadienyl)zirconium dichloride(12109-71-6)
• EPA Substance Registry System: Bis(methylcyclopentadienyl)zirconium dichloride(12109-71-6)

Safety Data

• Hazard Codes: C
• Statements: 15-34
• Safety Statements: 26-27-36/37/39-45
• RIDADR: UN 3261 8/PG 3
• WGK Germany: 3
• TSCA: Yes
• HazardClass: 8
• PackingGroup: III
• Hazardous Substances Data: 12109-71-6(Hazardous Substances Data)

Usage

Chemical Properties

grey flakes

InChI:InChI=1/2C6H7.2ClH.Zr/c2*1-6-4-2-3-5-6;;;/h2*2,4H,3H2,1H3;2*1H;/q;;;;+2/p-2/rC12H14Zr.2ClH/c1-9-5-3-7-11(9)13-12-8-4-6-10(12)2;;/h3-6H,7-8H2,1-2H3;2*1H/q+2;;/p-2

Upstream product

• 96-39-9 methylcyclopentadiene 
• 10026-11-6 zirconium(IV) chloride 

Downstream Products

• 164222-93-9 (MeC₅H₄)2ZrClPH(C₆H₂(i-Pr)3-2,4,6) 
• 78179-71-2 cp'2Zr(CH₂-Ph)2 
• 119071-24-8 bis(η-methylcyclopentadienyl)(phenylethynyl)zirconium chloride 
• 1291-32-3 zirconocene dichloride 
• 107547-99-9 bis(methylcyclopentadienyl)zirconium(IV) methyl chloride 

Relevant articles and documents

Synthesis and chemistry of cationic alkyl, alkenyl, and allyl complexes derived from the soluble, cationic hydride (C5H4Me)2Zr(H)(THF)+

Reaction of Cp′2Zr(CH2Ph)2 (Cp′ = C5H4Me) with [Cp′2Fe] [BPh4] in THF produces the cationic benzyl complex [Cp′2Zr(CH2Ph)(THF)] [BPh4] (4) which contains a normal η1-benzyl ligand. Hydrogenolysis of 4 in THF solution (1 atm of H2, 23°C) produces the soluble cationic hydride complex [Cp′2Zr(H)-(THF)][BPh4] (5). Hydride 5 reacts with olefins H2C=CH2R to yield cationic alkyl complexes [Cp′2Zr-(CH2CH2R)(THF)][BPh4] (8a, R = H; 8b, R = Me; 8c, R = Et), with 2-butyne to give the cationic 2-butenyl complex [Cp′2Zr(CE)-C(Me)=C(H)(Me)}(THF)][BPh4] (9), and with allene to give the allyl complex [Cp′2Zr(η3-C3H 6)(THF)][BPh4] (13). Solutions of 4, 5, or 13 in CH2Cl2 catalyze the polymerization of ethylene to polyethylene. Solutions of 5 and of 8a,c in THF catalyze the oligomerization of ethylene to butene, hexene, and octene. Alkyl complexes 8a-c also insert 2-butyne to give cationic alkenyl complexes [Cp′2Zr{(Z)-C(Me)=C(Me)(R)}(THF)][BPh4] (10a, R = Et; 10b, R = nPr; 10c, R = nBu). No evidence for multiple 2-butyne insertion or for competing β-H elimination reactions is observed. The structure of the cationic alkenyl complex [Cp′2Zr{(Z)-C(Me)=C(Me)(nPr)}(THF)] [BPh4] (10b) has been determined by X-ray diffraction. Complex 10b crystallizes in space group P21/n with a = 12.084 (4) A?, b = 20.469 (9) A?, c = 16.436 (2) A?, β= 100.26 (2)°, V = 4000 (2) A?3, and Z = 4. The alkenyl ligand lies in the plane between the two Cp′ ligands in the exo conformation, and the THF ligand is rotated 50° from the optimum conformation for Zr-O π bonding.