Methyl benzo[b]thiophene-4-carboxylate

Base Information

• Chemical Name: Methyl benzo[b]thiophene-4-carboxylate
• CAS No.: 100590-43-0
• Molecular Formula: C10H8O2S
• Molecular Weight: 192.23400
• Hs Code.: 2934999090
• European Community (EC) Number: 888-936-3
• DSSTox Substance ID: DTXSID20541122
• Wikidata: Q82417367
• Mol file: 100590-43-0.mol

Synonyms:100590-43-0;Methyl benzo[b]thiophene-4-carboxylate;METHYL 1-BENZOTHIOPHENE-4-CARBOXYLATE;Benzo[b]thiophene-4-carboxylic acid, methyl ester;MFCD20527696;Methylbenzo[b]thiophene-4-carboxylate;SCHEMBL826816;DTXSID20541122;LJEKEROHNAFUGD-UHFFFAOYSA-N;SB16258;AS-76798;SY345832;CS-0054504;F14153;benzo[b]thiophene-4-carboxylic acid methyl ester;EN300-3521340;A897391

Chemical Property of Methyl benzo[b]thiophene-4-carboxylate

Chemical Property:

• PSA: 54.54000
• LogP: 2.68790
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.02450067
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

Methylbenzo[b]thiophene-4-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C2C=CSC2=CC=C1

Technology Process of Methyl benzo[b]thiophene-4-carboxylate

There total 3 articles about Methyl benzo[b]thiophene-4-carboxylate 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: 28.0%

4,5,6,7-Tetrahydro-4-benzothiophen carboxylic acid methylester (100590-46-3) → methyl benzothiophen-4-carboxylate (100590-43-0)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene; for 4.5h; Heating;

DOI:10.1016/S0040-4020(01)96638-4

Reference yield: 3.0%

2-vinylthiophene (1918-82-7,25988-40-3) + propynoic acid methyl ester (922-67-8) → methyl benzothiophen-4-carboxylate (100590-43-0) + dimethyl 7-(2-propenoato)-6,7-dihydrobenzothiophen-4-carboxylate (100590-44-1) + methyl 4,6-di(2-thienyl)cyclohex-1-en-1-carboxylate (101360-69-4) + dimethyl benzothiophen-4,7-dicarboxylate (100590-45-2)

Guidance literature:

In dichloromethane; at 100 ℃; under 3800 Torr; Product distribution;

DOI:10.1016/S0040-4020(01)96638-4

Reference yield:

→ methyl benzothiophen-4-carboxylate (100590-43-0)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine; In N,N-dimethyl-formamide; at 80 ℃; for 16h; under 2585.81 Torr;

upstream raw materials:

2-vinylthiophene

propynoic acid methyl ester

4,5,6,7-Tetrahydro-4-benzothiophen carboxylic acid methylester

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