5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

Base Information

• Chemical Name: 5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide
• CAS No.: 29632-82-4
• Molecular Formula: C7H4BrNO3S
• Molecular Weight: 262.084
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID80389663
• Wikidata: Q72451575
• Mol file: 29632-82-4.mol

Synonyms:29632-82-4;5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide;1,2-Benzisothiazol-3(2H)-one, 5-bromo-, 1,1-dioxide;5-bromo-1,1-dioxo-1,2-benzothiazol-3-one;5-bromo-1,2-benzothiazol-3(2H)-one 1,1-dioxide;5-Bromo-1,2-benzisothiazol-3(2H)-one 1,1-dioxide;5-bromo-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione;MFCD00469784;Oprea1_379988;Oprea1_599246;SCHEMBL1684375;5-bromo-2,3-dihydro-1??,2-benzothiazole-1,1,3-trione;DTXSID80389663;CAQZLJNJEVYRLS-UHFFFAOYSA-N;1,2-BENZISOTHIAZOL-3(2H)-ONE, 5-BROMO, 1,1-DIOXIDE;GEO-02755;STL290931;AKOS000642246;GS-0933;CS-0035871;FT-0696650;EN300-105991;5-bromo-1,2-benzothiazol-3(2H)-one1,1-dioxide;5-Bromobenzo[d]isothiazol-3(2H)-one1,1-dioxide;F0918-4347;Z317102756;5-Bromo-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione;5-bromo-2,3-dihydro-1lambda,2-benzothiazole-1,1,3-trione;5-bromo-1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one

Chemical Property of 5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

Chemical Property:

• PKA: 0.80±0.30(Predicted)
• PSA: 75.11000
• Density: 1.958g/cm³
• LogP: 1.97240
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 260.90953
• Heavy Atom Count: 13
• Complexity: 334

Purity/Quality:

99% ^*data from raw suppliers

5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)C(=O)NS2(=O)=O

Technology Process of 5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

There total 11 articles about 5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide 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: 89.0%

5-bromo-2-sulfamoylbenzoic acid → 5-bromo-1,1-dioxo-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one (29632-82-4)

Guidance literature:

With sulfuric acid; at 20 ℃; for 1h;

Reference yield: 84.0%

4-bromo-2-methyl-benzenesulfonamide (116340-67-1) → 5-bromo-1,1-dioxo-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one (29632-82-4)

Guidance literature:

With chromium(VI) oxide; acetic anhydride; periodic acid; In acetonitrile; at 0 - 23 ℃; for 17.25h;

Reference yield: 81.0%

→ 5-bromo-1,1-dioxo-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one (29632-82-4)

Guidance literature:

With chromium(VI) oxide; periodic acid; In acetonitrile; for 1h; Reflux;

upstream raw materials:

5-bromo-3,3-difluoro-3H-benzo[c][1,2]oxathiole 1,1-dioxide

4-bromo-2-methyl-benzenesulfonamide

5-bromo-2-aminobenzoic acid methyl ester

5-Bromo-2-aminobenzoic acid

Downstream raw materials:

5-bromo-2,3-dihydro-benzo[d]isothiazole 1,1-dioxide