5-Bromobenzo[c]isothiazole

Base Information

• Chemical Name: 5-Bromobenzo[c]isothiazole
• CAS No.: 20712-07-6
• Molecular Formula: C₇H₄BrNS
• Molecular Weight: 214.085
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90590263
• Wikidata: Q72451664
• Mol file: 20712-07-6.mol

Synonyms:5-bromobenzo[c]isothiazole;20712-07-6;5-Bromo-benzo[c]isothiazole;5-bromo-2,1-benzothiazole;5-bromo-2,1-Benzisothiazole;2,1-Benzisothiazole, 5-bromo-;4-Butoxy-4-cyanobiphenyl;SCHEMBL3679985;AMY1669;DTXSID90590263;MFCD08706414;AKOS015898671;SB35225;PS-11813;DB-066304;CS-0314205;A879484

Chemical Property of 5-Bromobenzo[c]isothiazole

Chemical Property:

• Vapor Pressure: 0.005mmHg at 25°C
• Refractive Index: 1.718
• Boiling Point: 284.72 °C at 760 mmHg
• Flash Point: 125.995 °C
• PSA: 41.13000
• Density: 1.748 g/cm³
• LogP: 3.05880
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 212.92478
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

98%min ^*data from raw suppliers

5-bromobenzo[c]isothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NSC=C2C=C1Br

Technology Process of 5-Bromobenzo[c]isothiazole

There total 3 articles about 5-Bromobenzo[c]isothiazole 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: 35.0%

4-Bromo-2-methylaniline (583-75-5) → 5-bromo-2,1-benzothiazole (20712-07-6)

Guidance literature:

4-Bromo-2-methylaniline; With thionyl chloride; methanesulfonamide; In toluene; at 120 ℃; for 18h; Inert atmosphere;

With pyridine; In toluene; at 120 ℃; for 18h; Inert atmosphere;

Reference yield:

methanesulfonamide (3144-09-0) + 4-Bromo-2-methylaniline (583-75-5) → 5-bromo-2,1-benzothiazole (20712-07-6)

Guidance literature:

methanesulfonamide; With thionyl chloride; In benzene; at 0 ℃; for 24h; Heating / reflux;

4-Bromo-2-methylaniline; In benzene; at 0 ℃;

With pyridine; In benzene; at 0 ℃; for 80h; Heating / reflux;

Reference yield:

benzo[c]isothiazole (271-61-4) → 5-bromo-2,1-benzothiazole (20712-07-6)

Guidance literature:

With sulfuric acid; bromine; silver sulfate; for 0.5h; Ambient temperature;

DOI:10.1039/j39690002189

upstream raw materials:

benzo[c]isothiazole

4-Bromo-2-methylaniline

methanesulfonamide

Refernces

• 1、 -. "Substituted phenylalkanoic acid derivatives and use thereof". Page 159. . Retrieved 2008/06/13.