4-Nitroisothiazole

Base Information

• Chemical Name: 4-Nitroisothiazole
• CAS No.: 931-07-7
• Molecular Formula: C₃H₂N₂O₂S
• Molecular Weight: 130.127
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70239264
• Nikkaji Number: J68.863K
• Wikidata: Q83121602
• Mol file: 931-07-7.mol

Synonyms:4-Nitroisothiazole;4-Nitro-isothiazole;931-07-7;4-nitro-1,2-thiazole;ISOTHIAZOLE, 4-NITRO-;BRN 0907283;C3H2N2O2S;SCHEMBL10398917;AMY1616;DTXSID70239264;MFCD01716903;AKOS006276225;AS-38169;LS-86311;CS-0095615;EN300-120959;A859871

Chemical Property of 4-Nitroisothiazole

Chemical Property:

• Vapor Pressure: 18mmHg at 25°C
• Boiling Point: 120.8°Cat760mmHg
• Flash Point: 26.9°C
• PSA: 86.95000
• Density: 1.549g/cm³
• LogP: 1.57450
• Storage Temp.: 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 129.98369848
• Heavy Atom Count: 8
• Complexity: 102

Purity/Quality:

97% ^*data from raw suppliers

4-Nitroisothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NS1)[N+](=O)[O-]
• Uses: 4-Nitroisothiazole, can be used as an intermediate in the synthesis of various pharmaceutical compounds. It is used in the preparation of some nitro- and aminoheterocyclic sulfur compounds, possessing mutagenic properties.

Technology Process of 4-Nitroisothiazole

There total 1 articles about 4-Nitroisothiazole 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:

→ 4-Nitroisothiazol (931-07-7)

Guidance literature:

Isothiazole, conc.H2SO4, fuming HNO3 <116 gradC, 19h>;

DOI:10.1039/jr9640000446

Reference yield:

1-dimethylamino-2-phenyl-ethyne (4604-65-3) + 4-Nitroisothiazol (931-07-7) → N,N-dimethyl-2-(oxy-thiazol-4-yl-imino)-2-phenyl-acetamide (59743-64-5)

Guidance literature:

In diethyl ether; for 16h; Ambient temperature;

Reference yield:

1-phenyl-2-(1-pyrrolidinyl)acetylene (54494-80-3) + 4-Nitroisothiazol (931-07-7) → 1-[(oxy-isothiazol-4-yl-imino)-phenyl-acetyl]-pyrrolidine (54494-39-2)

Guidance literature:

In diethyl ether; Ambient temperature;

Downstream raw materials:

N,N-dimethyl-2-(oxy-thiazol-4-yl-imino)-2-phenyl-acetamide

1-[(oxy-isothiazol-4-yl-imino)-phenyl-acetyl]-pyrrolidine

5-nitro-7-phenyl-6-pyrrolidin-1-yl-2-thia-3-aza-bicyclo[3.2.0]hepta-3,6-diene