Methyl benzothiophene-3-carboxylate

Base Information

• Chemical Name: Methyl benzothiophene-3-carboxylate
• CAS No.: 22913-25-3
• Molecular Formula: C10H8O2S
• Molecular Weight: 192.238
• Hs Code.: 29349990
• European Community (EC) Number: 966-086-5
• DSSTox Substance ID: DTXSID70500981
• Nikkaji Number: J83.235I
• Wikidata: Q82353046
• Mol file: 22913-25-3.mol

Synonyms:22913-25-3;Methyl benzothiophene-3-carboxylate;Methyl 1-benzothiophene-3-carboxylate;Benzo[b]thiophene-3-carboxylic acid, methyl ester;methyl benzo[b]thiophene-3-carboxylate;MFCD06203855;benzo[b]thiophene-3-carboxylic acid methyl ester;SCHEMBL71339;DTXSID70500981;FSJAXBXCHWMNAB-UHFFFAOYSA-N;Methylbenzothiophene-3-carboxylate;XAA91325;AKOS009100769;AS-68312;SY074322;CS-0187762;1-Benzothiophene-3-carboxylic acid methyl ester;D97365;EN300-7410410

Chemical Property of Methyl benzothiophene-3-carboxylate

Chemical Property:

• PSA: 54.54000
• LogP: 2.68790
• 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:

99% ^*data from raw suppliers

Methylbenzothiophene-3-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CSC2=CC=CC=C21

Technology Process of Methyl benzothiophene-3-carboxylate

There total 14 articles about Methyl benzothiophene-3-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: 93.0%

methanol (67-56-1) + benzo[b]thiophene-3-carboxylic acid (5381-25-9) → methyl benzothiophene-3-carboxylate (22913-25-3)

Guidance literature:

With chloro-trimethyl-silane;

DOI:10.1055/s-2004-822891

Reference yield: 90.0%

→ methyl benzothiophene-3-carboxylate (22913-25-3)

Guidance literature:

Reference yield: 83.0%

3-methoxycarbonylbenzothiophene-2-carboxylic acid (87807-50-9) → methyl benzothiophene-3-carboxylate (22913-25-3)

Guidance literature:

With silver(I) carbonate; acetic acid; In dimethyl sulfoxide; at 120 ℃; for 4h;

DOI:10.1021/ol400719d

upstream raw materials:

methanol

benzo[b]thiophene-3-carboxylic acid

3-methoxycarbonylbenzothiophene-2-carboxylic acid

5-bromomethyl-3-carboxymethylbenzothiophene

Downstream raw materials:

2-diphenylphosphanyl-benzo[b]thiophene-3-carboxylic acid methyl ester

5,6-dimethoxy-2-phenylbenzo[b]thiophene-3-carboxylic acid

benzo[b]thiophen-3-yl methanol

ethyl 7-benzoyl-5-bromo-2,3-dihydrobenzothiophene-3-carboxylate