5-Nitrobenzo[d]isothiazole

Base Information

• Chemical Name: 5-Nitrobenzo[d]isothiazole
• CAS No.: 60768-66-3
• Molecular Formula: C₇H₄N₂O₂S
• Molecular Weight: 180.187
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20209593
• Nikkaji Number: J414.038I
• Mol file: 60768-66-3.mol

Synonyms:5-nitrobenzo[d]isothiazole;60768-66-3;5-Nitro-1,2-benzisothiazole;1,2-Benzisothiazole, 5-nitro-;5-nitro-1,2-benzothiazole;CCRIS 6349;5-nitrobenzisothiazole;BRN 0147222;2-27-00-00016 (Beilstein Handbook Reference);5-Nitrobenz[d]isothiazole;SCHEMBL911507;5-Nitro-1,2-benzisothiazole #;DTXSID20209593;AKOS000279209;LS-33574;FT-0686798;A23590

Chemical Property of 5-Nitrobenzo[d]isothiazole

Chemical Property:

• Vapor Pressure: 0.0408mmHg at 25°C
• Boiling Point: 247.2°Cat760mmHg
• Flash Point: 103.3°C
• PSA: 86.95000
• Density: 1.525g/cm³
• LogP: 2.72770
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 179.99934855
• Heavy Atom Count: 12
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

5-Nitrobenzo[d]isothiazole 95+% ^*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-])C=NS2

Technology Process of 5-Nitrobenzo[d]isothiazole

There total 4 articles about 5-Nitrobenzo[d]isothiazole 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: 94.9%

2-chloro-5-nitrobenzaldehyde (6361-21-3) → 5-nitro-1,2-benzisothiazole (60768-66-3)

Guidance literature:

With ammonium hydroxide; hydrogen sulfide; In N,N-dimethyl-formamide;

Reference yield:

2-fluoro-5-nitrobenzaldehye (27996-87-8) → 5-nitro-1,2-benzisothiazole (60768-66-3)

Guidance literature:

With ammonium hydroxide; sulfur; In N,N-dimethyl-formamide; at 90 ℃; for 3h;

Reference yield:

→ 5-nitro-1,2-benzisothiazole (60768-66-3)

Guidance literature:

With ammonia; benzene;

upstream raw materials:

2-chloro-5-nitrobenzaldehyde

2-fluoro-5-nitrobenzaldehye

Downstream raw materials:

2-Methylsulfanyl-5-nitro-benzonitrile

2-Chloro-6-octylsulfanyl-benzonitrile

3-amino-5-nitro-benzo[b]thiophene-2-carbonitrile

5-Nitro-2-(2-oxo-2-phenyl-ethylsulfanyl)-benzonitrile

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