Benzo[b]thiophene, 3,7-dimethyl-

Base Information

• Chemical Name: Benzo[b]thiophene, 3,7-dimethyl-
• CAS No.: 16587-41-0
• Molecular Formula: C₁₀H₁₀S
• Molecular Weight: 162.255
• DSSTox Substance ID: DTXSID5066085
• Nikkaji Number: J421.973B
• Wikidata: Q81992661
• Mol file: 16587-41-0.mol

Synonyms:3,7-Dimethylbenzothiophene;16587-41-0;Benzo[b]thiophene, 3,7-dimethyl-;3,7-Dimethylbenzo[b]thiophene;3,7-dimethyl-1-benzothiophene;Benzo(b)thiophene, 3,7-dimethyl-;Benzothiophene, 3,7-dimethyl;SCHEMBL8404365;DTXSID5066085

Chemical Property of Benzo[b]thiophene, 3,7-dimethyl-

Chemical Property:

• Vapor Pressure: 0.0155mmHg at 25°C
• Melting Point: 30-31 °C
• Boiling Point: 264.9°C at 760 mmHg
• Flash Point: 82.8°C
• PSA: 28.24000
• Density: 1.114g/cm³
• LogP: 3.51810
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 162.05032149
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)C(=CS2)C

Technology Process of Benzo[b]thiophene, 3,7-dimethyl-

There total 5 articles about Benzo[b]thiophene, 3,7-dimethyl- 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: 95.0%

3,7-dimethyl-2-(trimethylsilyl)benzothiophene (121254-86-2) → 3,7-dimethylbenzothiophene (16587-41-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; for 3h;

DOI:10.1021/jo00273a006

Reference yield:

2-methylphenyl bromide (95-46-5) → 3,7-dimethylbenzothiophene (16587-41-0)

Guidance literature:

Multi-step reaction with 2 steps

2: 95 percent / tetrabutylammonium fluoride / tetrahydrofuran / 3 h

With tetrabutyl ammonium fluoride; In tetrahydrofuran;

DOI:10.1021/jo00273a006

Reference yield:

1-((2-chlorophenyl)thio)propan-2-one (112091-20-0) → 3,7-dimethylbenzothiophene (16587-41-0)

Guidance literature:

With phosphorus pentoxide; at 190 ℃;

upstream raw materials:

1-((2-chlorophenyl)thio)propan-2-one

3,7-dimethyl-2-(trimethylsilyl)benzothiophene

2-methylphenyl bromide

2-thiocresol

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