2-Bromo-5-methyl-1-benzothiophene

Base Information

• Chemical Name: 2-Bromo-5-methyl-1-benzothiophene
• CAS No.: 111860-00-5
• Molecular Formula: C₉H₇BrS
• Molecular Weight: 227.125
• DSSTox Substance ID: DTXSID50383395
• Wikidata: Q82175087
• Mol file: 111860-00-5.mol

Synonyms:2-bromo-5-methyl-1-benzothiophene;111860-00-5;2-bromo-5-methylbenzo[b]thiophene;Benzo[b]thiophene,2-bromo-5-methyl-;DTXSID50383395;MFCD05865140;2-bromo-5-methyl-1-benzo[b]thiophene;MS-22218;FT-0642734;A802424

Chemical Property of 2-Bromo-5-methyl-1-benzothiophene

Chemical Property:

• Vapor Pressure: 0.00179mmHg at 25°C
• Melting Point: 92 °C
• Refractive Index: 1.68
• Boiling Point: 302.3 °C at 760 mmHg
• Flash Point: 136.6 °C
• PSA: 28.24000
• Density: 1.561 g/cm³
• LogP: 3.97220
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 225.94518
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

98%min ^*data from raw suppliers

2-Bromo-5-methyl-1-benzothiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)SC(=C2)Br

Technology Process of 2-Bromo-5-methyl-1-benzothiophene

There total 1 articles about 2-Bromo-5-methyl-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: 99.0%

2-(2,2-dibromovinyl)-4-methylbenzenethiol (1191415-28-7) → 2-bromo-5-methylbenzo[b]thiophene (111860-00-5)

Guidance literature:

With potassium phosphate; copper(l) iodide; In tetrahydrofuran; at 80 ℃; Inert atmosphere;

DOI:10.1039/b912093a

Reference yield:

phenyl chlorodithioformate (16911-89-0) + 2-bromo-5-methylbenzo[b]thiophene (111860-00-5) → phenyl 5-methylbenzothiophene-2-carbodithioate

Guidance literature:

2-bromo-5-methylbenzo[b]thiophene; With magnesium; In tetrahydrofuran; at 0 - 20 ℃; Schlenk technique;

phenyl chlorodithioformate; With copper(l) iodide; In tetrahydrofuran; at -78 - 20 ℃; for 12h; Schlenk technique;

DOI:10.1021/acs.orglett.1c03805

upstream raw materials:

2-(2,2-dibromovinyl)-4-methylbenzenethiol

Refernces