Dichloro[rel-(7aR,7'aR)-1,2-ethanediylbis[(1,2,3,3a,7a-eta)-1H-inden-1-ylidene]]zirconium

Base Information

• Chemical Name: Dichloro[rel-(7aR,7'aR)-1,2-ethanediylbis[(1,2,3,3a,7a-eta)-1H-inden-1-ylidene]]zirconium
• CAS No.: 100080-82-8
• Molecular Formula: C₂₀H₁₆Cl₂Zr
• Molecular Weight: 418.477
• Hs Code.: 29319090
• DSSTox Substance ID: DTXSID50704900
• Mol file: 100080-82-8.mol

Synonyms:Dichloro[rel-(7aR,7'aR)-1,2-ethanediylbis[(1,2,3,3a,7a-eta)-1H-inden-1-ylidene]]zirconium;DTXSID50704900;AKOS015910791;AC-5006;rac-ethylene bis(indenyl) zirconium (iv) dichloride;Dichlorozirconium--1,1'-(ethane-1,2-diyl)di(1H-indene) (1/1);Dichloro[rel-(7aR,7'aR)-1,2-ethanediylbis[(1,2,3,3a,7a-)-1H-inden-1-ylidene]]zirconium

Chemical Property of Dichloro[rel-(7aR,7'aR)-1,2-ethanediylbis[(1,2,3,3a,7a-eta)-1H-inden-1-ylidene]]zirconium

Chemical Property:

• Melting Point: 66.4 °C
• PSA: 0.00000
• LogP: 6.76680
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 417.983255
• Heavy Atom Count: 23
• Complexity: 356

Purity/Quality:

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

rac-Ethylenebis(indenyl)zirconium(IV) dichloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 22-34-40
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(C=CC2=C1)CCC3C=CC4=CC=CC=C34.Cl[Zr]Cl
• Uses: Useful for the preparation of metallocene type catalysts

Technology Process of Dichloro[rel-(7aR,7'aR)-1,2-ethanediylbis[(1,2,3,3a,7a-eta)-1H-inden-1-ylidene]]zirconium

There total 3 articles about Dichloro[rel-(7aR,7'aR)-1,2-ethanediylbis[(1,2,3,3a,7a-eta)-1H-inden-1-ylidene]]zirconium 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: 91.0%

hydrogenchloride (7647-01-0,15364-23-5) + S,S-(1,2-ethylene-bis(indenyl))Zr((2R,4R)-PhNCHMeCH2CHMeNPh) → rac-[(C2H4(1-indenyl)2)ZrCl2] (141724-21-2,154005-14-8,100080-82-8,162429-20-1,112243-78-4)

Guidance literature:

In diethyl ether; byproducts: N,N'-diphenyl-(2R,4R)-pentanediamine;

DOI:10.1021/ja045245g

Reference yield: 52.0%

zirconium chloride-tetrahydrofuran + 1,2-bis(indenyl)ethane (15721-07-0,18686-05-0) → rac-ethanediyl-bis(1-indenyl)zirconium dichloride (154005-14-8,141724-21-2,162429-20-1,100080-82-8,112243-78-4)

Guidance literature:

With hydrogenchloride; n-butyllithium; In tetrahydrofuran; treating diindenylethane in dry THF with n-C4H9Li in hexanes (-78°C), standing (room temp., 1 h), mixing with ZrCl4*2THF in THF (vigorous stirring), stirring (room temp., overnight), cooling (0°C), flushing with HCl gas (40 s, stirring); concg. (vac., rotary evaporator), diln. with ether, pptn., filtration, addnl. crop by concg. the filtrate, washing (ether, 4 times), rapid washing (1. 6N HCl, 2. water, 3. ethanol, 4. ether), drying (60°C, 1E-2 mmHg; overnight);

Reference yield: 11.0%

dilithiobis(indenyl)ethane + zirconium(IV) chloride (10026-11-6) → rac-ethanediyl-bis(1-indenyl)zirconium dichloride (154005-14-8,141724-21-2,162429-20-1,100080-82-8,112243-78-4)

Guidance literature:

With trimethyltin(IV)chloride; In tetrahydrofuran; diethyl ether; inert atmosphere; addn. of Me3SnCl to Li-salt in Et2O at -40°C, warming to room temp., evapn., addn. of ZrCl4 suspn. in THF, stirring (80°C, 4 h); evapn. (80-90°C, 1 torr), recrystn. or washing;

upstream raw materials:

zirconium(IV) chloride

1,2-bis(indenyl)ethane

hydrogenchloride

Downstream raw materials:

magnesium chloride

Refernces

• 1、 Lee, Ik-Mo,Gauthier, William J.,Ball, JoAnne M.,Iyengar, Bhagavathi,Collins, Scott. "Electronic effects in Ziegler-Natta polymerization of propylene and ethylene using soluble metallocene catalysts". . p. 2115 - 2122. Retrieved 2008/10/08.