1-Chloro-2-cyclohexylbenzene

Base Information

• Chemical Name: 1-Chloro-2-cyclohexylbenzene
• CAS No.: 91766-85-7
• Molecular Formula: C12H15Cl
• Molecular Weight: 194.704
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID00546918
• Wikidata: Q82424868
• Mol file: 91766-85-7.mol

Synonyms:1-Chloro-2-cyclohexylbenzene;91766-85-7;SCHEMBL2316090;DTXSID00546918

Chemical Property of 1-Chloro-2-cyclohexylbenzene

Chemical Property:

• PSA: 0.00000
• LogP: 4.38770
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 194.0862282
• Heavy Atom Count: 13
• Complexity: 149

Purity/Quality:

98% ^*data from raw suppliers

1-Chloro-2-cyclohexylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC(CC1)C2=CC=CC=C2Cl

Technology Process of 1-Chloro-2-cyclohexylbenzene

There total 12 articles about 1-Chloro-2-cyclohexylbenzene 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: 79.0%

2-chlorophenyl triflate (66107-36-6) + cyclohexylzinc chloride (256390-55-3) → 1-chloro-2-cyclohexylbenzene (91766-85-7)

Guidance literature:

With di-μ-iodobis(tri-t-butylphosphino)dipalladium(l); In 1-methyl-pyrrolidin-2-one; at 20 ℃; for 0.166667h; chemoselective reaction;

DOI:10.1002/anie.201808386

Reference yield:

chlorobenzene (108-90-7) + cyclohexyl chloroformate (13248-54-9) → 1-chloro-2-cyclohexylbenzene (91766-85-7) + cyclohexyl chloride (542-18-7) + 1-chloro-4-cyclohexylbenzene (829-32-3) + 3-cyclohexyl-chlorobenzene (27163-66-2)

Guidance literature:

silver tetrafluoroborate; Further byproducts given;

DOI:10.1021/ja01046a023

Reference yield:

1,2-dichloro-benzene (95-50-1) + cyclohexylmagnesium bromide (931-50-0) → 1-chloro-2-cyclohexylbenzene (91766-85-7)

Guidance literature:

nickel;

DOI:10.1246/bcsj.49.1958

upstream raw materials:

o-cyclohexylaniline

2'-chloro-2,3,4,5-tetrahydro-1,1'-biphenyl

cyclohexyl chloride

chlorobenzene

Downstream raw materials:

ortho-chlorobenzoic acid