Zirconium, dichlorobis[(1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl]-

Base Information

• Chemical Name: Zirconium, dichlorobis[(1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl]-
• CAS No.: 12109-71-6
• Molecular Formula: C12H14 Cl2 Zr
• Molecular Weight: 320.373
• Hs Code.: 29319019
• Mol file: 12109-71-6.mol

Synonyms:dichlorozirconium(2+);5-methylcyclopenta-1,3-diene;Zirconium, dichlorobis[(1,2,3,4,5-.eta.)-1-methyl-2,4-cyclopentadien-1-yl]-

Chemical Property of Zirconium, dichlorobis[(1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl]-

Chemical Property:

• Appearance/Colour: grey flakes
• Melting Point: 180-184 ºC
• Boiling Point: 85.8 °C at 760 mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: g/cm³
• LogP: 4.20220
• Sensitive.: Moisture Sensitive
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 317.951955
• Heavy Atom Count: 15
• Complexity: 105

Purity/Quality:

98%,99%, ^*data from raw suppliers

Bis(methylcyclopentadienyl)zirconiumdichloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 15-34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[C-]1C=CC=C1.C[C-]1C=CC=C1.Cl[Zr+2]Cl

Technology Process of Zirconium, dichlorobis[(1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl]-

There total 1 articles about Zirconium, dichlorobis[(1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl]- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

methylcyclopentadiene (96-39-9) + zirconium(IV) chloride (10026-11-6) → bis(methylcyclopentadienyl)dichloro zirconium(IV) (12109-71-6)

Guidance literature:

With n-butyl lithium; In hexane; toluene; Cp'H (erlenmeyer flask), adding n-butyl lithium/hexane (stirring 10 min); adding solid ZrCl4 (N2-atmosphere), stirring; heating to reflux 48 h; cooling; removing of volatiles; residue adding to CH2Cl2; extracting with 4N HCl (green solution); stripping of volatiles; recrystn. (toluene); sublimation of residue for additional product;

DOI:10.1021/om00114a026

Reference yield: 89.6%

bis(methylcyclopentadienyl)dichloro zirconium(IV) (12109-71-6) + benzyl potassium (2785-29-7) → cp'2Zr(CH2-Ph)2 (78179-71-2)

Guidance literature:

In toluene; addn. of compds. to toluene at -78°C; warming to 25°C; stirring for 2h (dark solid in yellow-orange solution); removing of solid, further evacuation (50°C, 1h); refluxing in hexane; cooling to -78°C (orange solution);

DOI:10.1021/om00114a026

Reference yield: 89.0%

bis(methylcyclopentadienyl)dichloro zirconium(IV) (12109-71-6) + sodium dibenzyldithiocarbamate (55310-46-8) → (η-methylcyclopentadienyl)tris(N,N-dibenzyldithiocarbamate)zirconium(IV)

Guidance literature:

With acetylacetone; In water; stirred at room temp. 30 min; filter off, washed (water), dried under vac. over P2O5; recryst. from CH2Cl2/n-hexane; elem. anal.;

upstream raw materials:

methylcyclopentadiene

zirconium(IV) chloride

Downstream raw materials:

zirconocene dichloride

bis(methylcyclopentadienyl)zirconium(IV) methyl chloride

bis(η-methylcyclopentadienyl)(phenylethynyl)zirconium chloride

cp'2Zr(CH₂-Ph)2

Refernces