Ethyl Benzo[b]thiophene-2-carboxylate

Base Information

• Chemical Name: Ethyl Benzo[b]thiophene-2-carboxylate
• CAS No.: 17890-55-0
• Molecular Formula: C11H10 O2 S
• Molecular Weight: 206.265
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30447242
• Nikkaji Number: J82.682K
• Wikidata: Q82266082
• ChEMBL ID: CHEMBL1093035
• Mol file: 17890-55-0.mol

Synonyms:17890-55-0;Ethyl Benzo[b]thiophene-2-carboxylate;ethyl 1-benzothiophene-2-carboxylate;benzo[b]thiophene-2-carboxylic acid ethyl ester;Ethyl Benzothiophene-2-carboxylate;Benzo[b]thiophene-2-carboxylic acid, ethyl ester;SCHEMBL4405770;CHEMBL1093035;ethyl benzothiophen-2-carboxylate;DTXSID30447242;PSLMIXGNCNQQRY-UHFFFAOYSA-N;MFCD00116430;AKOS005216472;AS-41893;CS-0206798;FT-0739811;1-benzothiophene-2-carboxylic acid ethyl ester;A812404

Chemical Property of Ethyl Benzo[b]thiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 318.274°C at 760 mmHg
• Flash Point: 146.287°C
• PSA: 54.54000
• Density: 1.232g/cm³
• LogP: 3.07800
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.04015073
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

Benzo[b]thiophene-2-carboxylicacidethylester 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC2=CC=CC=C2S1

Technology Process of Ethyl Benzo[b]thiophene-2-carboxylate

There total 27 articles about Ethyl Benzo[b]thiophene-2-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: 98.0%

(2-Formyl-phenylsulfanyl)-acetic acid ethyl ester (89407-29-4) → ethyl benzo[b]thiophene-2-carboxylate (17890-55-0)

Guidance literature:

With methanesulfonyl chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; for 0.25h; Ambient temperature;

Reference yield: 94.0%

ethyl 2-sulfanylacetate (623-51-8) + 2-nitro-benzaldehyde (552-89-6) → ethyl benzo[b]thiophene-2-carboxylate (17890-55-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; 1.) 0 deg C, 30 min, 2.) RT, 24 h;

DOI:10.1080/00397919308009834

Reference yield: 83.0%

ethyl thioglycolate sodium salt (55163-91-2) + 2-chloro-benzaldehyde (89-98-5) → ethyl benzo[b]thiophene-2-carboxylate (17890-55-0)

Guidance literature:

With sodium carbonate; In N,N,N,N,N,N-hexamethylphosphoric triamide; at 80 ℃; for 8h;

upstream raw materials:

ethyl thioglycolate sodium salt

2-chloro-benzaldehyde

(2-Formyl-phenylsulfanyl)-acetic acid ethyl ester

ethyl 2-sulfanylacetate

Downstream raw materials:

benzothiophene-2-methanol

benzo[b]thiophene-2-carboxylic acid

2-(β-Hydroxyethyl)-benzothiophene

Benzo[b]thiophene