Benzo[b]thiophene-7-carbonyl chloride

Base Information

• Chemical Name: Benzo[b]thiophene-7-carbonyl chloride
• CAS No.: 120081-47-2
• Molecular Formula: C₉H₅ClOS
• Molecular Weight: 196.657
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60557787
• Wikidata: Q82439805
• Mol file: 120081-47-2.mol

Synonyms:Benzo[b]thiophene-7-carbonyl chloride;120081-47-2;1-benzothiophene-7-carbonyl chloride;SCHEMBL6234107;DTXSID60557787;1-benzothiophene-7-carbonylchloride;MFCD09702354;AKOS015912310;CS-0338781

Chemical Property of Benzo[b]thiophene-7-carbonyl chloride

Chemical Property:

• Vapor Pressure: 0.000636mmHg at 25°C
• Melting Point: 84 °C
• Refractive Index: 1.68
• Boiling Point: 309.5 °C at 760 mmHg
• Flash Point: 141 °C
• PSA: 45.31000
• Density: 1.41 g/cm³
• LogP: 3.28030
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 195.9749636
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

Benzo[b]thiophene-7-carbonyl chloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)C(=O)Cl)SC=C2

Technology Process of Benzo[b]thiophene-7-carbonyl chloride

There total 3 articles about Benzo[b]thiophene-7-carbonyl chloride 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:

benzothiophen-7-carboxic acid (10134-98-2) → benzo[b]thiophene-7-carbonyl chloride (120081-47-2)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 1h;

Reference yield:

Thiosalicylic acid (147-93-3) + Bromoacetaldehyde diethyl acetal (2032-35-1) → benzo[b]thiophene-7-carbonyl chloride (120081-47-2)

Guidance literature:

With thionyl chloride; PPA; sodium methylate; In N-methyl-acetamide; methanol; sodium hydroxide; chlorobenzene;

Reference yield:

benzo[b]thiophene-7-carboxylic acid ethyl ester (959632-57-6) → benzo[b]thiophene-7-carbonyl chloride (120081-47-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide; water / methanol / 0.5 h / 20 °C

1.2: pH 1

2.1: thionyl chloride / N,N-dimethyl-formamide / dichloromethane / 1 h / 20 °C

With sodium hydroxide; thionyl chloride; water; N,N-dimethyl-formamide; In methanol; dichloromethane;

upstream raw materials:

benzothiophen-7-carboxic acid

Thiosalicylic acid

Bromoacetaldehyde diethyl acetal

benzo[b]thiophene-7-carboxylic acid ethyl ester

Downstream raw materials:

benzo[b]thiophene-7-carboxamide

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