1-(1-Benzothiophen-2-yl)-2-phenylethane-1,2-dione

Base Information

• Chemical Name: 1-(1-Benzothiophen-2-yl)-2-phenylethane-1,2-dione
• CAS No.: 78196-98-2
• Molecular Formula: C16H10O2S
• Molecular Weight: 266.32
• DSSTox Substance ID: DTXSID70508124
• Wikidata: Q82364835

Synonyms:1-(1-Benzothiophen-2-yl)-2-phenylethane-1,2-dione;78196-98-2;DTXSID70508124

Chemical Property of 1-(1-Benzothiophen-2-yl)-2-phenylethane-1,2-dione

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 266.04015073
• Heavy Atom Count: 19
• Complexity: 360

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C(=O)C2=CC3=CC=CC=C3S2

Technology Process of 1-(1-Benzothiophen-2-yl)-2-phenylethane-1,2-dione

There total 3 articles about 1-(1-Benzothiophen-2-yl)-2-phenylethane-1,2-dione 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: 52.0%

phenylglyoxylic acid ethyl ester (1603-79-8) + benzothiophen-2-yllithium (50779-55-0) → 1-(2-Benzothienyl)-2-phenylethanedione (78196-98-2) + Ethyl (2-Benzothienyl)phenylglycolate (78196-97-1)

Guidance literature:

In diethyl ether; at 40 ℃; Yields of byproduct given;

DOI:10.1021/jo00327a009

Reference yield: 46.0%

C16H12OS → 1-(2-Benzothienyl)-2-phenylethanedione (78196-98-2)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; tetra-(n-butyl)ammonium iodide; In acetonitrile; at 20 ℃; for 6.5h; Electrochemical reaction;

DOI:10.1016/j.tetlet.2021.153593

Reference yield:

benzo[b]thiophen-2-yl-acetyl chloride (41223-86-3) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1-(2-Benzothienyl)-2-phenylethanedione (78196-98-2)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / dichloromethane / 1 h / 0 - 20 °C

2: tetra-(n-butyl)ammonium iodide; 1,4-diaza-bicyclo[2.2.2]octane / acetonitrile / 6.5 h / 20 °C / Electrochemical reaction

With 1,4-diaza-bicyclo[2.2.2]octane; aluminum (III) chloride; tetra-(n-butyl)ammonium iodide; In dichloromethane; acetonitrile;

DOI:10.1016/j.tetlet.2021.153593

upstream raw materials:

phenylglyoxylic acid ethyl ester

benzothiophen-2-yllithium

benzo[b]thiophen-2-yl-acetyl chloride

benzene

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