1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene

Base Information

• Chemical Name: 1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene
• CAS No.: 30220-20-3
• Molecular Formula: C13H19 Cl
• Molecular Weight: 210.74
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID40553045
• Wikidata: Q82433526
• Mol file: 30220-20-3.mol

Synonyms:1-(2-CHLOROETHYL)-2,3,4,5,6-PENTAMETHYLBENZENE;30220-20-3;DTXSID40553045;1-(2-Chloro-ethyl)-2,3,4,5,6-pentamethylbenzene;J-502978

Chemical Property of 1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene

Chemical Property:

• PSA: 0.00000
• LogP: 4.00990
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 210.1175283
• Heavy Atom Count: 14
• Complexity: 162

Purity/Quality:

98.5% ^*data from raw suppliers

1-(2-chloroethyl)-2,3,4,5,6-pentamethylbenzene 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)CCCl)C)C

Technology Process of 1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene

There total 6 articles about 1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene 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:

2,3,4,5,6-pentamethylphenylmagnesium bromide (91345-58-3) → 1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene (30220-20-3)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene / Heating

2: SOCl₂

With thionyl chloride; In benzene;

DOI:10.1021/ja00996a031

Reference yield:

2-(2,3,4,5,6-pentamethylphenyl)ethanol (92622-90-7) → 1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene (30220-20-3)

Guidance literature:

With thionyl chloride;

DOI:10.1021/ja00996a031

Reference yield:

3-Chloromethyl-1,2,3,4,5-pentamethyl-6-methylene-cyclohexa-1,4-diene (22398-12-5) → 1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene (30220-20-3)

Guidance literature:

In n-heptane; at 150 ℃;

upstream raw materials:

2-(2,3,4,5,6-pentamethylphenyl)ethanol

3-Chloromethyl-1,2,3,4,5-pentamethyl-6-methylene-cyclohexa-1,4-diene

Hexamethylbenzene

1,2-dichloro-ethane

Downstream raw materials:

1-(3-Chloropropyl)-2,3,4,5,6-pentamethylbenzene

3-(2,3,4,5,6-pentamethylphenyl)propanoic acid

3-(Pentamethylphenyl)-1-propanol

3-(Pentamethylphenyl)propanenitrile

Refernces