3-Amino-2,1-benzisothiazole-5-sulphonic acid

Base Information

• Chemical Name: 3-Amino-2,1-benzisothiazole-5-sulphonic acid
• CAS No.: 53815-74-0
• Molecular Formula: C7H6 N2 O3 S2
• Molecular Weight: 230.268
• Hs Code.: 2934999090
• European Community (EC) Number: 258-796-2
• UNII: 79GTS7X6JA
• DSSTox Substance ID: DTXSID30202090
• Nikkaji Number: J279.510H
• Wikidata: Q83075344
• Mol file: 53815-74-0.mol

Synonyms:53815-74-0;3-Amino-2,1-benzisothiazole-5-sulphonic acid;3-amino-2,1-benzothiazole-5-sulfonic acid;3-AMINO-2,1-BENZISOTHIAZOLE-5-SULFONIC ACID;3-Aminobenzo[c]isothiazole-5-sulfonic acid;79GTS7X6JA;2,1-Benzisothiazole-5-sulfonic acid, 3-amino-;EINECS 258-796-2;UNII-79GTS7X6JA;SCHEMBL8063590;DTXSID30202090;C7-H6-N2-O3-S2;3-Aminobenzo[c]isothiazole-5-sulfonicacid;FT-0768484;3-AMINO-2,1-BENZOTHIAZOLE-5-SULPHONIC ACID;2,1-BENZISOTHIAZOLE-5-SULPHONIC ACID, 3-AMINO-

Chemical Property of 3-Amino-2,1-benzisothiazole-5-sulphonic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 129.90000
• Density: 1.753g/cm³
• LogP: 2.78720
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 229.98198440
• Heavy Atom Count: 14
• Complexity: 313

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NSC(=C2C=C1S(=O)(=O)O)N

Technology Process of 3-Amino-2,1-benzisothiazole-5-sulphonic acid

There total 1 articles about 3-Amino-2,1-benzisothiazole-5-sulphonic acid 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:

→ 3-amino-benzo[c]isothiazole-5-sulfonic acid (53815-74-0)

Guidance literature:

3-Aminobenzisothiazol, Oleum (20percent);

Reference yield: 90.0%

2-monochlorophenol (95-57-8) + triethylamine (121-44-8) + 3-amino-benzo[c]isothiazole-5-sulfonic acid (53815-74-0) → C13H8ClN3O4S2*C6H15N

Guidance literature:

3-amino-benzo[c]isothiazole-5-sulfonic acid; With sodium hydroxide; In water;

With hydrogenchloride; sodium nitrite; In water; at 5 ℃; for 0.5h;

2-monochlorophenol; triethylamine; In water; acetonitrile; at 0 ℃; for 1h;

Reference yield:

3-amino-benzo[c]isothiazole-5-sulfonic acid (53815-74-0) → C14H9Cl2N3O5S3

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydroxide / water

1.2: 0.5 h / 5 °C

1.3: 1 h / 0 °C

2.1: triethylamine / acetonitrile; N,N-dimethyl acetamide / 40 °C

2.2: 1 h / 50 °C

3.1: trichlorophosphate / 2 h / 50 - 55 °C

With triethylamine; sodium hydroxide; trichlorophosphate; In N,N-dimethyl acetamide; water; acetonitrile;