3-Chlorobenzothiophene

Base Information

• Chemical Name: 3-Chlorobenzothiophene
• CAS No.: 7342-86-1
• Molecular Formula: C8H5ClS
• Molecular Weight: 168.647
• European Community (EC) Number: 856-199-7
• NSC Number: 60757
• UNII: SE587G4DK7
• DSSTox Substance ID: DTXSID40223655
• Nikkaji Number: J113.829D
• Wikidata: Q83102128
• Mol file: 7342-86-1.mol

Synonyms:3-Chloro-1-benzothiophene;7342-86-1;3-chlorobenzo[b]thiophene;3-Chlorobenzothiophene;Benzo[b]thiophene, 3-chloro-;Benzo(b)thiophene, 3-chloro-;Benzo(b)thiophene, 3(?)-chloro-;SE587G4DK7;NSC-60757;3-CHLOROBENZO(B)THIOPHENE;NSC60757;NSC 60757;3-Chloro-benzothiophene;AI3-18362;EC-000.1776;3-chloro-benzo[b]thiophene;UNII-SE587G4DK7;SCHEMBL546825;3-Chloro-1-benzo[b]thiophene;DTXSID40223655;AKOS006291612;BS-24385;CS-0204746;EN300-243554;A909718;InChI=1/C8H5ClS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5

Chemical Property of 3-Chlorobenzothiophene

Chemical Property:

• Vapor Pressure: 0.0187mmHg at 25°C
• Boiling Point: 261.5°Cat760mmHg
• Flash Point: 147.6°C
• PSA: 28.24000
• Density: 1.349g/cm³
• LogP: 3.55470
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 167.9800490
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

99% ^*data from raw suppliers

3-CHLORO-1-BENZOTHIOPHENE 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)Cl

Technology Process of 3-Chlorobenzothiophene

There total 3 articles about 3-Chlorobenzothiophene 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:

1,2-Dichloroethylene (540-59-0,43695-79-0) + thiophenol (108-98-5) → 3-chloro-benzo[b]thiophene (7342-86-1) + {[(Z)-2-chloroethenyl]sulfanyl}benzene (60785-27-5) + (E)-2-chlorovinylthiobenzene (26620-11-1) + diphenyl sulfide (139-66-2) + 3-phenylthiobenzothiophene + Benzo[b]thiophene (95-15-8,11095-43-5)

Guidance literature:

at 500 ℃; Product distribution; var. temp.;

Reference yield:

Benzo[b]thiophene (95-15-8,11095-43-5) → 3-chloro-benzo[b]thiophene (7342-86-1) + 2,3-dichlorobenzo[b]thiophene (5323-97-7)

Guidance literature:

With tetrachloromethane; chlorine;

DOI:10.1021/ja01150a056

Reference yield:

tetrachloromethane (56-23-5) + chlorine (7782-50-5) + Benzo[b]thiophene (95-15-8,11095-43-5) → 3-chloro-benzo[b]thiophene (7342-86-1) + 2,3-dichlorobenzo[b]thiophene (5323-97-7)

Guidance literature:

DOI:10.1021/ja01150a056

upstream raw materials:

Benzo[b]thiophene

1,2-Dichloroethylene

thiophenol

tetrachloromethane

Downstream raw materials:

3-phenyl-1-benzothiophene

Benzo[b]thiophene

3-chlorobenzothiophene S,S-dioxide

Refernces