2-Chloro-3-methyl-1-benzothiophene

Base Information

• Chemical Name: 2-Chloro-3-methyl-1-benzothiophene
• CAS No.: 50288-76-1
• Molecular Formula: C9H7ClS
• Molecular Weight: 182.67000
• DSSTox Substance ID: DTXSID00492901
• Nikkaji Number: J267.325H
• Wikidata: Q82339125
• Mol file: 50288-76-1.mol

Synonyms:2-Chloro-3-methylbenzo[b]thiophene;2-Chloro-3-methyl-1-benzothiophene;50288-76-1;2-chloro-3-methylbenzo(b)thiophene;SCHEMBL9407733;DTXSID00492901;ZJVIZYHPXKIOBB-UHFFFAOYSA-N;2- chloro-3-methylbenzo[b]thiophene;AKOS006274857

Chemical Property of 2-Chloro-3-methyl-1-benzothiophene

Chemical Property:

• PSA: 28.24000
• LogP: 3.86310
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 181.9956991
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC2=CC=CC=C12)Cl

Technology Process of 2-Chloro-3-methyl-1-benzothiophene

There total 5 articles about 2-Chloro-3-methyl-1-benzothiophene 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: 76.0%

3-methylbenzo[b]thiophene-2-carboxylic acid (3133-78-6) → 2-chloro-3-methylbenzothiophene (50288-76-1)

Guidance literature:

With copper(l) iodide; oxygen; copper(l) chloride; In dimethyl sulfoxide; at 160 ℃; for 30h; under 760.051 Torr; Schlenk technique; Sealed tube;

DOI:10.1021/acs.joc.5b02873

Reference yield: 41.0%

2,3-dichloro-2,3-dihydro-3-methylbenzothiophene (102246-34-4) → 2-chloro-3-methylbenzothiophene (50288-76-1)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 100 ℃; for 0.5h;

DOI:10.1002/mrc.1260231006

Reference yield:

3-methylbenzothiophene (1455-18-1) → 2-chloro-3-methylbenzothiophene (50288-76-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / Cl₂ / CCl₄

2: 41 percent / diazabicycloundecene / 0.5 h / 100 °C

With chlorine; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrachloromethane;

DOI:10.1002/mrc.1260231006

upstream raw materials:

2,3-dichloro-2,3-dihydro-3-methylbenzothiophene

3-methylbenzothiophene

thiophenol

3-methylbenzo[b]thiophene-2-carboxylic acid

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