3-Chloro-4-methylbenzo[b]thiophene

Base Information

• Chemical Name: 3-Chloro-4-methylbenzo[b]thiophene
• CAS No.: 130219-79-3
• Molecular Formula: C9H7ClS
• Molecular Weight: 182.66988
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10563939
• Wikidata: Q82448474
• Mol file: 130219-79-3.mol

Synonyms:3-Chloro-4-methylbenzo[b]thiophene;130219-79-3;3-chloro-4-methyl-1-benzothiophene;Benzo[b]thiophene, 3-chloro-4-methyl-;SCHEMBL4298612;DTXSID10563939;XLRUUTMTDMIIBH-UHFFFAOYSA-N;EN300-7698824

Chemical Property of 3-Chloro-4-methylbenzo[b]thiophene

Chemical Property:

• Vapor Pressure: 0.00641mmHg at 25°C
• Boiling Point: 280.5°C at 760 mmHg
• Flash Point: 163.1°C
• PSA: 28.24000
• Density: 1.293g/cm³
• LogP: 3.86310
• XLogP3: 3.9
• 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:

98%min ^*data from raw suppliers

3-chloro-4-methylbenzo[b]thiophene 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)SC=C2Cl

Technology Process of 3-Chloro-4-methylbenzo[b]thiophene

There total 5 articles about 3-Chloro-4-methylbenzo[b]thiophene 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: 89.4%

3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid (923772-93-4) → 3-chloro-4-methylbenzothiophene (130219-79-3)

Guidance literature:

With copper; In quinoline; at 150 ℃; for 3h; Product distribution / selectivity;

Reference yield:

2,3-dichloro-4-methylbenzothiophene (130220-07-4) → 3-chloro-4-methylbenzothiophene (130219-79-3)

Guidance literature:

With n-butyllithium; In diethyl ether; hexane; at 0 ℃; for 1h;

DOI:10.1021/jm00105a011

Reference yield:

sodium 3-chloro-4-methylbenzo[b]thiophene-2-carboxylate (935838-88-3) → 3-chloro-4-methylbenzothiophene (130219-79-3)

Guidance literature:

With copper; In N,N-dimethyl acetamide; at 160 ℃; for 2h; Product distribution / selectivity;

upstream raw materials:

2,3-dichloro-4-methylbenzothiophene

4-methylbenzo[b]thiophene

3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid

sodium 3-chloro-4-methylbenzo[b]thiophene-2-carboxylate

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