3-Chloro-4-(trifluoromethylthio)nitrobenzene

Base Information

• Chemical Name: 3-Chloro-4-(trifluoromethylthio)nitrobenzene
• CAS No.: 450-97-5
• Molecular Formula: C₇H₃ClF₃NO₂S
• Molecular Weight: 257.621
• DSSTox Substance ID: DTXSID101230968
• Nikkaji Number: J1.333.807H
• Mol file: 450-97-5.mol

Synonyms:450-97-5;3-Chloro-4-(trifluoromethylthio)nitrobenzene;DTXSID101230968;MFCD29066000;2-chloro-4-nitro-1-(trifluoromethylsulfanyl)benzene;2-Chloro-4-nitro-1-[(trifluoromethyl)thio]benzene;3-Chloro-4-(trifluoromethylthio)nitrobenzene, 99%

Chemical Property of 3-Chloro-4-(trifluoromethylthio)nitrobenzene

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 256.9525117
• Heavy Atom Count: 15
• Complexity: 245

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)SC(F)(F)F

Technology Process of 3-Chloro-4-(trifluoromethylthio)nitrobenzene

There total 2 articles about 3-Chloro-4-(trifluoromethylthio)nitrobenzene 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:

Copper(I) trifluoromethanethiolate (3872-23-9) + 2-chloro-4-nitrobenzenediazonium tetrafluoroborate → (2-chloro-4-nitro-phenyl)-trifluoromethyl sulfide (450-97-5)

Guidance literature:

In acetonitrile; at 50 ℃;

DOI:10.1039/b002560g

Reference yield:

→ (2-chloro-4-nitro-phenyl)-trifluoromethyl sulfide (450-97-5)

Guidance literature:

With hydrogen fluoride; at 100 - 150 ℃;

Reference yield:

(2-chloro-4-nitro-phenyl)-trifluoromethyl sulfide (450-97-5) → 2-chloro-4-nitro-1-(trifluoromethylsulfonyl)benzene (382-76-3)

Guidance literature:

With chromium(VI) oxide; acetic acid;

upstream raw materials:

Copper(I) trifluoromethanethiolate

Downstream raw materials:

2-chloro-4-nitro-1-(trifluoromethylsulfonyl)benzene