1-Benzothiophene-5-carbonyl chloride

Base Information

• Chemical Name: 1-Benzothiophene-5-carbonyl chloride
• CAS No.: 1128-89-8
• Molecular Formula: C9H5 Cl O S
• Molecular Weight: 196.65
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50383673
• Wikidata: Q82175463
• Mol file: 1128-89-8.mol

Synonyms:1-benzothiophene-5-carbonyl chloride;1128-89-8;Benzo[b]thiophene-5-carbonylchloride;benzo[b]thiophene-5-carbonyl chloride;SCHEMBL1021640;DTXSID50383673;YICARPJDZQGVQC-UHFFFAOYSA-N;MFCD04972639;AKOS006343255;SB67099;1-benzo[b]thiophene-5-carbonyl chloride;FT-0690968;H11170;1-benzothiophene-5-carbonyl chloride, AldrichCPR;J-504232

Chemical Property of 1-Benzothiophene-5-carbonyl chloride

Chemical Property:

• Vapor Pressure: 0.000636mmHg at 25°C
• Melting Point: 86 °C
• Refractive Index: 1.68
• Boiling Point: 309.5°Cat760mmHg
• Flash Point: 141°C
• PSA: 45.31000
• Density: 1.41g/cm³
• LogP: 3.28030
• XLogP3: 3.6
• 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:

98%,99%, ^*data from raw suppliers

Benzo[b]thiophene-5-carbonylchloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.
• Hazard Codes: Xi
• Statements: 34-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CS2)C=C1C(=O)Cl

Technology Process of 1-Benzothiophene-5-carbonyl chloride

There total 2 articles about 1-Benzothiophene-5-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: 100.0%

benzo[b]thiophene-5-carboxylic acid (2060-64-2) → benzo[b]thiophene-5-carbonyl chloride (1128-89-8)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In toluene; for 3h; Heating;

DOI:10.1021/jm990044m

Reference yield:

→ benzo[b]thiophene-5-carbonyl chloride (1128-89-8)

Guidance literature:

aus 5-Carboxy-thionaphthen mit SOCl2 (Siedetemp., 4 Std.);

Reference yield: 68.0%

benzo[b]thiophene-5-carbonyl chloride (1128-89-8) + 6-amino-5-((4-chlorobenzyl)amino)-1-methylpyrimidine-2,4(1H,3H)-dione → N-(6-amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(4-chlorobenzyl)benzo[b]thiophene-5-carboxamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.1c01524

upstream raw materials:

benzo[b]thiophene-5-carboxylic acid

Downstream raw materials:

benzo[b]thiophene-5-carboxylic acid (2,4-diphenyloxazol-5-yl)amide

benzothiophene-5-isocyanate

N-(4-nitrophenyl)benzo[b]thiophene-5-carboxamide

Refernces

• 1、 Antonow, Dyeison,Marrafa, Teresa,Dawood, Irfaan,Ahmed, Tauheed,Haque, Mohammad R.,Thurston, David E.,Zinzalla, Giovanna. "Facile oxidation of electron-poor benzo[b]thiophenes to the corresponding sulfones with an aqueous solution of H2O2 and P 2O5". supporting information; experimental part. p. 2289 - 2291. Retrieved 2010/07/08.