Ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Base Information

• Chemical Name: Ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• CAS No.: 19282-45-2
• Molecular Formula: C11H14O2S
• Molecular Weight: 210.29
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00481557
• Nikkaji Number: J3.193.822H
• Wikidata: Q72505392
• Mol file: 19282-45-2.mol

Synonyms:19282-45-2;ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;Ethyl 4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate;ethyl4,5,6,7-tetrahydrobenzo[b] thiophene-2-carboxylate;SCHEMBL20329146;DTXSID00481557;MFCD06662278;AKOS000321498;AM807445;DS-14145;BB 0256860;CS-0314213;A849211;Ethyl4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate;Benzo[b]thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-, ethyl ester

Chemical Property of Ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 5.67E-05mmHg at 25°C
• Melting Point: 38℃
• Refractive Index: 1.5376 (20℃)
• Boiling Point: 346.657 °C at 760 mmHg
• Flash Point: 163.453 °C
• PSA: 54.54000
• Density: 1.167 g/cm³
• LogP: 2.80360
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 210.07145086
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC2=C(S1)CCCC2

Technology Process of Ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

There total 4 articles about Ethyl 4,5,6,7-tetrahydro-1-benzothiophene-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: 88.0%

2-bromocyclohex-1-ene-1-carbaldehyde (38127-47-8) + ethyl 2-sulfanylacetate (623-51-8) → ethyl 4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate (19282-45-2)

Guidance literature:

With 40% KF/Al₂O₃ ; at 20 ℃; for 0.5h;

DOI:10.1055/s-0033-1338299

Reference yield: 79.0%

potassium ethyl thioglycolate + 2-(methylthio)cyclohex-1-ene-1-carbaldehyde (49571-45-1) → ethyl 4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate (19282-45-2)

Guidance literature:

With potassium carbonate; In ethanol; at 80 ℃; for 1h; Reflux;

DOI:10.1016/j.tetlet.2016.01.055

Reference yield: 60.0%

ethyl 2-sulfanylacetate (623-51-8) + 2-chlorocyclohexene-1-carboxaldehyde (1680-73-5) → ethyl 4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate (19282-45-2)

Guidance literature:

ethyl 2-sulfanylacetate; 2-chlorocyclohexene-1-carboxaldehyde; With pyridine; triethylamine; at 10 - 15 ℃; for 1h;

With potassium hydroxide; for 0.25h; Cooling with ice;

DOI:10.1016/j.ejmech.2008.03.006

upstream raw materials:

ethyl 2-sulfanylacetate

2-chlorocyclohexene-1-carboxaldehyde

2-bromocyclohex-1-ene-1-carbaldehyde

2-(methylthio)cyclohex-1-ene-1-carbaldehyde

Downstream raw materials:

4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid chloride

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