4,5,6,7-Tetrahydro-1-benzothiophene

Base Information

• Chemical Name: 4,5,6,7-Tetrahydro-1-benzothiophene
• CAS No.: 6435-76-3
• Molecular Formula: C₈H₁₀S
• Molecular Weight: 138.233
• DSSTox Substance ID: DTXSID00214569
• Nikkaji Number: J568.498F
• Wikidata: Q83090443

Synonyms:4,5,6,7-tetrahydro-1-benzothiophene;13129-17-4;4,5,6,7-Tetrahydrobenzo[b]thiophene;BRN 1237239;BENZOTHIOPHENE, 4,5,6,7-TETRAHYDRO-;6435-76-3;4,5,6,7-Tetrahydro-2-benzothiophene;4,5,6,7-tetrahydrobenzothiophene;MFCD19442759;5-17-01-00498 (Beilstein Handbook Reference);SCHEMBL75265;SCHEMBL18435208;DTXSID00214569;CBKDCOKSXCTDAA-UHFFFAOYSA-N;AC8430;AKOS016025623;AS-8899;LS-41335;SY230069;CS-0444568

Chemical Property of 4,5,6,7-Tetrahydro-1-benzothiophene

Chemical Property:

• Vapor Pressure: 0.196mmHg at 25°C
• Boiling Point: 217.3°Cat760mmHg
• Flash Point: 60.3°C
• PSA: 28.24000
• Density: 1.099g/cm³
• LogP: 2.62690
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.05032149
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C=CS2

Technology Process of 4,5,6,7-Tetrahydro-1-benzothiophene

There total 5 articles about 4,5,6,7-Tetrahydro-1-benzothiophene 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: 72.0%

(1Z,2Z)-1,2-bis(iodomethylene)cyclohexane (887778-19-0) → 4,5,6,7-tetrahydrobenzothiophene (6435-76-3)

Guidance literature:

With copper(l) iodide; potassium sulfide; In acetonitrile; at 20 ℃; Heating;

DOI:10.1021/ol101619s

Reference yield:

2-(methylthio)-4,4-dimethyl-4,5-dihydro-1,3-oxazole (53244-68-1) + 2-n-Butylthiomethylen-cyclohexanon (32116-69-1) → 4,5,6,7-tetrahydrobenzothiophene (6435-76-3)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1055/s-1983-30433

Reference yield:

Spiro (68597-13-7) → 4,5,6,7-tetrahydrobenzothiophene (6435-76-3) + 9H-fluorene (86-73-7) + 3-(9'-Fluorenyl)-4,5,6,7-tetrahydrobenzothiophen (76390-45-9) + 3-(9'-Fluorenyl)-1,3,4,5,6,7-hexahydrobenzothiophen (76390-46-0)

Guidance literature:

at 240 - 260 ℃; for 0.333333h; Product distribution;

upstream raw materials:

2-(methylthio)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

2-n-Butylthiomethylen-cyclohexanon

Spiro

3-(9'-Fluorenyl)-1,3,4,5,6,7-hexahydrobenzothiophen

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