6-Nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

Base Information

• Chemical Name: 6-Nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide
• CAS No.: 22952-24-5
• Molecular Formula: C7H4N2O5S
• Molecular Weight: 228.185
• Hs Code.: 2934208090
• European Community (EC) Number: 853-566-3
• NSC Number: 358278
• UNII: 8E9B47A8XW
• DSSTox Substance ID: DTXSID30177496
• Nikkaji Number: J1.617.438F
• Wikidata: Q27891429
• Pharos Ligand ID: XZRY6KRCHTR2
• ChEMBL ID: CHEMBL3233386
• Mol file: 22952-24-5.mol

Synonyms:6-nitrosaccharin

Chemical Property of 6-Nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

Chemical Property:

• Melting Point: 205-207 °C
• Refractive Index: 1.662
• PKA: 0?+-.0.30(Predicted)
• PSA: 117.44000
• Density: 1.762 g/cm³
• LogP: 1.95970
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 227.98409241
• Heavy Atom Count: 15
• Complexity: 406

Purity/Quality:

97% ^*data from raw suppliers

6-Nitrobenzo[d]isothiazol-3(2H)-one1,1-Dioxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])S(=O)(=O)NC2=O

Technology Process of 6-Nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

There total 18 articles about 6-Nitrobenzo[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: 92.1%

2-methoxycarbonyl-5-nitrobenzenesulfonyl chloride (154712-47-7) → 6-nitrosaccharin (22952-24-5)

Guidance literature:

With ammonium hydroxide;

Reference yield: 72.0%

4-nitrotoluene-2-sulfonamide (6269-91-6) → 6-nitrosaccharin (22952-24-5)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In water; at 20 ℃; for 24h;

DOI:10.1016/j.bmc.2012.03.033

Reference yield: 45.0%

2-Benzylthio-4-nitrobenzamide (309735-34-0) → 6-nitrosaccharin (22952-24-5)

Guidance literature:

With water; chlorine; In acetic acid; at 20 ℃; for 0.166667h;

DOI:10.1055/s-2001-16764

upstream raw materials:

4-nitrotoluene-2-sulfonamide

6-Nitro-1,2-benzisothiazol-3-one

methyl 2-amino-4-nitrobenzoate

2-Benzylthio-4-nitrobenzamide

Downstream raw materials:

6-amino-1,2-benzisothiazole-3(2H)-one 1,1-dioxide

6-<4-(2-bromoethyl)benzenesulfonamido>saccharin

C₂₃H₂₇BrN₆O₈S

6-(N₃-phenylureido)saccharin