[(1,2,3,4,5-Pentamethylcyclopenta-2,4-dien-1-yl)methyl]benzene

Base Information

• Chemical Name: [(1,2,3,4,5-Pentamethylcyclopenta-2,4-dien-1-yl)methyl]benzene
• CAS No.: 100692-30-6
• Molecular Formula: C17H22
• Molecular Weight: 226.362
• DSSTox Substance ID: DTXSID80544119
• Nikkaji Number: J1.620.784E
• Mol file: 100692-30-6.mol

Synonyms:100692-30-6;DTXSID80544119;[(1,2,3,4,5-Pentamethylcyclopenta-2,4-dien-1-yl)methyl]benzene

Chemical Property of [(1,2,3,4,5-Pentamethylcyclopenta-2,4-dien-1-yl)methyl]benzene

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 226.172150702
• Heavy Atom Count: 17
• Complexity: 338

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(C(=C1C)C)(C)CC2=CC=CC=C2)C

Technology Process of [(1,2,3,4,5-Pentamethylcyclopenta-2,4-dien-1-yl)methyl]benzene

There total 9 articles about [(1,2,3,4,5-Pentamethylcyclopenta-2,4-dien-1-yl)methyl]benzene 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: 65.0%

[(η5-pentamethylcyclopentadienyl)Fe(CN-t-Bu)(μ2-SEt)2SEtFe(η5-pentamethylcyclopentadienyl)] + benzyl chloride (100-44-7) → [(η5-pentamethylcyclopentadienyl)Fe(CN-t-Bu)(μ2-SEt)2FeCl2] + benzyl(ethyl)sulfane (6263-62-3) + 4-((1,2,3,4,5-pentamethylcyclopenta-2,4-dienyl)methyl)benzene (100692-30-6)

Guidance literature:

In tetrahydrofuran; under Ar; PhCH2Cl added dropwise at ambient temp. to soln. of Fe complexin THF; stirred for 12 h; evapd. to dryness under reduced pressure; washed with n-hexane;

DOI:10.1021/om0611148

Reference yield: 60.0%

bis(pentamethylcyclopentadienyl)ytterbium(diethyl ether) + benzyl chloride (100-44-7) → (C5(CH3)5)2YbCH2C6H5 + 1,1'-(1,2-ethanediyl)bisbenzene (103-29-7) + 4-((1,2,3,4,5-pentamethylcyclopenta-2,4-dienyl)methyl)benzene (100692-30-6)

Guidance literature:

In not given; Kinetics;

Reference yield:

(Me5C5)2YbMe (80145-93-3) + benzyl chloride (100-44-7) → (pentamethylcyclopentadienyl)ytterbium(Cl)2 + ethylbenzene (100-41-4,27536-89-6) + 4-((1,2,3,4,5-pentamethylcyclopenta-2,4-dienyl)methyl)benzene (100692-30-6)

Guidance literature:

In benzene-d6; hexamethylbenzene as internal standard, purple soln., color turned purple, finally blue; Kinetics;

upstream raw materials:

benzyl chloride

(Me₅C₅)₂YbMe

(C₅(CH₃)5)2YbCl(O(C₂H₅)2)

benzyl fluoride

Downstream raw materials:

C₂₁H₂₂Cl₂O₂

C₃₄H₃₁NO₃

C₂₁H₂₂O₃

C₄₇H₄₂N₂O₄

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