3-Ethylbenzothiophene

Base Information

• Chemical Name: 3-Ethylbenzothiophene
• CAS No.: 31283-14-4
• Molecular Formula: C10H10S
• Molecular Weight: 162.255
• DSSTox Substance ID: DTXSID00482685
• Wikidata: Q82319279
• Mol file: 31283-14-4.mol

Synonyms:3-ethylbenzothiophene;31283-14-4;3-ethylbenzthioline;Benzo[b]thiophene, 3-ethyl;SCHEMBL91157;DTXSID00482685;HLUNIRWBGNBJOO-UHFFFAOYSA-N

Chemical Property of 3-Ethylbenzothiophene

Chemical Property:

• PSA: 28.24000
• LogP: 3.46370
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 162.05032149
• Heavy Atom Count: 11
• Complexity: 133

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CSC2=CC=CC=C21

Technology Process of 3-Ethylbenzothiophene

There total 1 articles about 3-Ethylbenzothiophene 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:

3-Bromothianaphthene (7342-82-7) + ethylmagnesium bromide (925-90-6) → 3-ethylbenzothiophene (31283-14-4) + Benzo[b]thiophene (95-15-8,11095-43-5)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In tetrahydrofuran; at 0 ℃; for 2.5h; Overall yield = 660 mg; Inert atmosphere; Reflux;

DOI:10.1021/acs.orglett.0c04114

Reference yield:

3-ethylbenzothiophene (31283-14-4) → 3-(3-ethyl-benzo[b]thiophen-2-ylsulfanyl)-4-hydroxy-6-phenethyl-6-phenyl-5,6-dihydro-pyran-2-one

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) n-BuLi, 2.) sulfur / 1.) THF, -40 deg C, 2.) from -78 deg C to RT

2: NaHCO₃

3: 62 percent / NaHCO₃ / ethanol

With n-butyllithium; sodium hydrogencarbonate; sulfur; In ethanol;

DOI:10.1016/S0960-894X(99)00332-7

Reference yield:

3-ethylbenzothiophene (31283-14-4) + benzophenone (119-61-9) → (3-Ethyl-benzo[b]thiophen-2-yl)-diphenyl-methanol

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1,) THF, from 0 deg C to RT, 1 h, 2.) THF, from -78 deg C to RT, 3 h;

upstream raw materials:

3-Bromothianaphthene

ethylmagnesium bromide

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