4-Methylsulfonyl-3-nitrobenzotrifluoride

Base Information

• Chemical Name: 4-Methylsulfonyl-3-nitrobenzotrifluoride
• CAS No.: 364-48-7
• Molecular Formula: C₈H₆F₃NO₄S
• Molecular Weight: 269.201
• Hs Code.: 2930909899
• DSSTox Substance ID: DTXSID201213325
• ChEMBL ID: CHEMBL4563922

Synonyms:4-Methylsulfonyl-3-nitrobenzotrifluoride;364-48-7;1-(Methylsulfonyl)-2-nitro-4-(trifluoromethyl)benzene;1-methylsulfonyl-2-nitro-4-(trifluoromethyl)benzene;4-(methylsulphonyl)-3-nitrobenzotrifluoride;1-methanesulfonyl-2-nitro-4-(trifluoromethyl)benzene;CHEMBL4563922;SCHEMBL12339098;HPHXDCJMSQGRDM-UHFFFAOYSA-N;DTXSID201213325;MFCD00107523;AKOS024253220;CS-0451718;Z56757207

Chemical Property of 4-Methylsulfonyl-3-nitrobenzotrifluoride

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 268.99696333
• Heavy Atom Count: 17
• Complexity: 395

Purity/Quality:

99% ^*data from raw suppliers

4-(Methylsulfonyl)-3-nitrobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Methylsulfonyl-3-nitrobenzotrifluoride

There total 6 articles about 4-Methylsulfonyl-3-nitrobenzotrifluoride 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:

(2-Nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid methyl ester → methyl-(2-nitro-4-trifluoromethyl-phenyl)-sulfone (364-48-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. KMnO₄ / acetic acid

2: aq. piperidine

With piperidine; potassium permanganate; In acetic acid;

DOI:10.1139/v67-162

Reference yield:

(2-nitro-4-trifluoromethyl-benzenesulfonyl)-acetic acid → methyl-(2-nitro-4-trifluoromethyl-phenyl)-sulfone (364-48-7)

Guidance literature:

With sodium carbonate;

Reference yield:

(2-nitro-4-trifluoromethyl-benzenesulfonyl)-acetic acid methyl ester (14598-73-3) → methyl-(2-nitro-4-trifluoromethyl-phenyl)-sulfone (364-48-7)

Guidance literature:

With piperidine;

DOI:10.1139/v67-162

upstream raw materials:

(2-nitro-4-trifluoromethyl-benzenesulfonyl)-acetic acid methyl ester

1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene

2-nitro-4-(trifluoromethyl)benzenethiol

2-chloro-3-nitro-5-trifluoromethylbenzene

Downstream raw materials:

5-trifluoromethyl-2-methanesulfonyl-aniline

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