5-Nitrobenzo[d]isothiazol-3-amine

Base Information

• Chemical Name: 5-Nitrobenzo[d]isothiazol-3-amine
• CAS No.: 84387-89-3
• Molecular Formula: C₇H₅N₃O₂S
• Molecular Weight: 195.202
• Hs Code.: 29342080
• European Community (EC) Number: 617-562-3,624-843-4
• DSSTox Substance ID: DTXSID90233360
• Nikkaji Number: J404.182H
• Wikidata: Q83114849
• Mol file: 84387-89-3.mol

Synonyms:3-amino-5-nitrobenzisothiazole

Chemical Property of 5-Nitrobenzo[d]isothiazol-3-amine

Chemical Property:

• Appearance/Colour: orange to red powder
• Vapor Pressure: 0.00041mmHg at 25°C
• Melting Point: 250 °C (dec.)(lit.)
• Refractive Index: 1.797
• Boiling Point: 316.5 °C at 760 mmHg
• PKA: 5.13±0.50(Predicted)
• Flash Point: 145.2 °C
• PSA: 112.97000
• Density: 1.621 g/cm³
• LogP: 2.89110
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 195.01024758
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

97% ^*data from raw suppliers

3-Amino-5-nitrobenzoisothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=NS2)N

Technology Process of 5-Nitrobenzo[d]isothiazol-3-amine

There total 1 articles about 5-Nitrobenzo[d]isothiazol-3-amine 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: 81.0%

3-chloro-5-nitro-1,2-benzisothiazole (30747-87-6) → 3-amino-5-nitro-1,2-benzisothiazole (84387-89-3)

Guidance literature:

With ammonia; In formamide; 1.) 140-150 deg C, 2 h; 2.) 20 h;

Reference yield: 89.0%

3-amino-5-nitro-1,2-benzisothiazole (84387-89-3) → 3-chloro-5-nitro-1,2-benzisothiazole (30747-87-6)

Guidance literature:

With pyrylium tetrafluoroborate; magnesium chloride; In acetonitrile; for 16h; Heating; Sealed tube;

DOI:10.1038/s41557-021-00812-0

Reference yield: 81.0%

3-amino-5-nitro-1,2-benzisothiazole (84387-89-3) → 5-nitro-benzothiazol-2-ylamine (73458-39-6)

Guidance literature:

In acetonitrile; Irradiation;

DOI:10.1016/j.tetlet.2008.03.104

upstream raw materials:

3-chloro-5-nitro-1,2-benzisothiazole

Downstream raw materials:

3-chloro-5-nitro-1,2-benzisothiazole

5-nitro-benzothiazol-2-ylamine