Benzene, 1-[4-(1,1-dimethylethyl)-1-cyclohexen-1-yl]-2-iodo-

Base Information

• Chemical Name: Benzene, 1-[4-(1,1-dimethylethyl)-1-cyclohexen-1-yl]-2-iodo-
• CAS No.: 163394-74-9
• Molecular Formula: C16H21I
• Molecular Weight: 340.247
• DSSTox Substance ID: DTXSID30457088
• Nikkaji Number: J665.449E
• Mol file: 163394-74-9.mol

Synonyms:163394-74-9;Benzene, 1-[4-(1,1-dimethylethyl)-1-cyclohexen-1-yl]-2-iodo-;DTXSID30457088;1-(2-Iodophenyl)-4-tert-butylcyclohexene

Chemical Property of Benzene, 1-[4-(1,1-dimethylethyl)-1-cyclohexen-1-yl]-2-iodo-

Chemical Property:

• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 340.06880
• Heavy Atom Count: 17
• Complexity: 284

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1CCC(=CC1)C2=CC=CC=C2I

Technology Process of Benzene, 1-[4-(1,1-dimethylethyl)-1-cyclohexen-1-yl]-2-iodo-

There total 4 articles about Benzene, 1-[4-(1,1-dimethylethyl)-1-cyclohexen-1-yl]-2-iodo- 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: 70.0%

4-tert-butyl-1-cyclohexenyl(phenyl)(tetrafluoroborato)-λ3-iodane → 1-chloro-4-tert-butylcyclohexene (6832-09-3) + 3-(4-tert-butyl-1-cyclohexenyl)iodobenzene + 4-(4-tert-butyl-1-cyclohexenyl)iodobenzene + ortho-(4-tert-butyl-1-cyclohexenyl)iodobenzene (163394-74-9)

Guidance literature:

With tetrabutyl-ammonium chloride; In acetonitrile; at 50 ℃; for 11.5h; Further Variations:; Reagents; Solvents; Temperatures; Kinetics;

DOI:10.1021/jo0523013

Reference yield: 49.0%

4-tert-butyl-1-cyclohexenyl(phenyl)(tetrafluoroborato)-λ3-iodane → 1-chloro-4-tert-butylcyclohexene (6832-09-3) + 4-tercbutyl-cyclohexanone (98-53-3) + 3-(4-tert-butyl-1-cyclohexenyl)iodobenzene + ortho-(4-tert-butyl-1-cyclohexenyl)iodobenzene (163394-74-9)

Guidance literature:

With tetrabutyl-ammonium chloride; In methanol; at 60 ℃; for 3h;

DOI:10.1021/jo0523013

Reference yield: 39.0%

4-tert-butyl-1-cyclohexenyl(phenyl)(tetrafluoroborato)-λ3-iodane → iodobenzene (591-50-4) + 1-chloro-4-tert-butylcyclohexene (6832-09-3) + ortho-(4-tert-butyl-1-cyclohexenyl)iodobenzene (163394-74-9) + 1-t-butyl-4-fluoro-3-cyclohexene

Guidance literature:

In chloroform; at 60 ℃; for 15h; Thermolysis;

DOI:10.1016/S0040-4039(00)00788-7

Downstream raw materials:

1-phenyl-4-tert-butylcyclohexene