1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone

Base Information

• Chemical Name: 1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone
• CAS No.: 160982-09-2
• Molecular Formula: C13H11ClOS2
• Molecular Weight: 282.815
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10430975
• Wikidata: Q72443125
• Mol file: 160982-09-2.mol

Synonyms:1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone;160982-09-2;1-(2-benzylsulfanyl-5-chlorothiophen-3-yl)ethanone;TRANS-CLOMIPHENEHCL;3-Acetyl-2-(phenylmethyl)thio-5-chlorothiophene;3-Acetyl-2-[(phenylmethyl)thio]-5-chlorothiophene;SCHEMBL3051303;1-[5-Chloro-2-[(phenylmethyl)thio]-3-thienyl]ethanone;DTXSID10430975;REGHIPPKDCMIBD-UHFFFAOYSA-N;AKOS015909911;AB49382;CS-T-06322;FT-0663054;3-Acetyl-2-(phenylmethyl )thio-5-chlorothiophene;J-009769

Chemical Property of 1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone

Chemical Property:

• Boiling Point: 407.462 °C at 760 mmHg
• Flash Point: 200.226 °C
• PSA: 70.61000
• Density: 1.33 g/cm³
• LogP: 4.89640
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 281.9939850
• Heavy Atom Count: 17
• Complexity: 266

Purity/Quality:

98% ^*data from raw suppliers

1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(SC(=C1)Cl)SCC2=CC=CC=C2
• Uses: 1-(2-(benzylthio)-5-chlorothiophen-3-yl)ethanone is a reagent used in the preparation of carbonic anhydrase inhibitors.

Technology Process of 1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone

There total 2 articles about 1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone 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: 97.0%

3-acetyl-2,5-dichlorothiophene (36157-40-1) + benzyl chloride (100-44-7) → 3-Acetyl-2-(phenylmethyl)thio-5-chlorothiophene (160982-09-2)

Guidance literature:

benzyl chloride; With thiourea; In ethanol; water; for 2h; Reflux; Large scale;

3-acetyl-2,5-dichlorothiophene; With sodium hydroxide; In ethanol; water; for 3h; regioselective reaction; Reflux; Large scale;

DOI:10.1021/op9802125

Reference yield: 88.0%

3-acetyl-2,5-dichlorothiophene (36157-40-1) + benzyl bromide (100-39-0) → 3-Acetyl-2-(phenylmethyl)thio-5-chlorothiophene (160982-09-2)

Guidance literature:

With sodium hydroxide; thiourea; In tetrahydrofuran; water;

Reference yield: 56.0%

3-Acetyl-2-(phenylmethyl)thio-5-chlorothiophene (160982-09-2) + 1-(4-aminophenyl)ethanol (93453-80-6,14572-89-5) → 3-Acetyl-5-chloro-N-[4-(2-hydroxyethyl)phenyl]-thiophene-2-sulfonamide (165117-08-8)

Guidance literature:

With chlorine; In tetrahydrofuran; hydrogenchloride; ethanol; water; acetic acid;

upstream raw materials:

3-acetyl-2,5-dichlorothiophene

benzyl bromide

benzyl chloride

Downstream raw materials:

3-Acetyl-5-chloro-N-[4-(2-hydroxyethyl)phenyl]-thiophene-2-sulfonamide

3-acetyl-5-chloro-2-thiophenesulfonamide

3-Acetyl-5-chloro-N-(4-methoxyphenyl)thiophene-2-sulfonamide

brinzolamide