1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene

Base Information

• Chemical Name: 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene
• CAS No.: 453-72-5
• Molecular Formula: C7H6FNO4S
• Molecular Weight: 219.193
• Hs Code.: 29049090
• European Community (EC) Number: 671-227-6
• NSC Number: 226257
• DSSTox Substance ID: DTXSID70310380
• Nikkaji Number: J308.989D
• Wikidata: Q72475024
• Mol file: 453-72-5.mol

Synonyms:453-72-5;1-fluoro-4-(methylsulfonyl)-2-nitrobenzene;4-Methylsulfonyl-2-nitrofluorobenzene;1-fluoro-4-methanesulfonyl-2-nitrobenzene;4-fluoro-3-nitrophenyl methyl sulfone;1-fluoro-4-methylsulfonyl-2-nitrobenzene;2-fluoro-5-methylsulphonylnitrobenzene;MFCD00025066;2-Fluoro-5-methyl sulfonyl nitrobenzene;2-fluoro-5-methylsulfonylnitrobenzene;4-Fluoro-3-nitrophenyl methyl sulphone;2-fluoro-5-methylsulphonyl nitrobenzene;NSC226257;1-fluoro-4-methylsulfonyl-2-nitro-benzene;SCHEMBL550564;SCHEMBL14008592;DTXSID70310380;4-fluoro-3-nitrophenyl methylsulfone;AC1329;AKOS001072410;AC-4579;NSC-226257;(3-Nitro-4-fluorophenyl)methyl sulfone;2-Fluoro-5-Methylsulphenyl Nitrobenzene;2-fluoro-5-methylsulphonyl-nitrobenzene;PS-10528;SY060706;(4-Fluoro-3-nitrophenyl)(methyl) sulfone;1-fluoro-4(methylsulfonyl)-2-nitrobenzene;1-fluoro-4-methanesulfonyl-2-nitro-benzene;1-Fluoro-4-(methanesulfonyl)-2-nitrobenzene;1-fluoro-4-(methylsulphonyl)-2-nitrobenzene;CS-0094442;F0887;FT-0632152;EN300-18721;4-fluoro-3-nitrophenyl methyl sulfone, AldrichCPR;J-515825;Z89283353;1,2,4-THIADIAZOL-3-AMINE,5-(4-CHLOROPHENYL)-

Chemical Property of 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene

Chemical Property:

• Appearance/Colour: white to light yellow-green crystalline powder
• Melting Point: 152-158 °C
• Boiling Point: 396.3 °C at 760 mmHg
• Flash Point: 193.5 °C
• PSA: 88.34000
• Density: 1.488 g/cm³
• LogP: 2.74140
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 219.00015701
• Heavy Atom Count: 14
• Complexity: 318

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Fluoro-4-methanesulfonyl-2-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-22-36
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene

There total 5 articles about 1-Fluoro-4-(methylsulfonyl)-2-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: 94.0%

1-(methylsufonyl)-4-fluorobenzene (455-15-2) → 1-fluoro-4-methanesulfonyl-2-nitrobenzene (453-72-5)

Guidance literature:

With sulfuric acid; nitric acid; at 20 ℃; for 2h;

Reference yield:

1-chloro-4-methanesulfonyl-2-nitrobenzene (97-07-4) → 1-fluoro-4-methanesulfonyl-2-nitrobenzene (453-72-5)

Guidance literature:

With potassium fluoride; at 180 ℃;

Reference yield:

4-Fluorothiophenol (371-42-6) → 1-fluoro-4-methanesulfonyl-2-nitrobenzene (453-72-5)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. NaOH solution; dimethyl sulfate

2: aqueous hydrogen peroxide; acetic acid

3: sulfuric acid; nitric acid

With sodium hydroxide; sulfuric acid; dihydrogen peroxide; nitric acid; acetic acid; dimethyl sulfate;

upstream raw materials:

1-chloro-4-methanesulfonyl-2-nitrobenzene

1-(methylsufonyl)-4-fluorobenzene

4-Fluorothiophenol

p-fluorothioanisole

Downstream raw materials:

3-(4-methanesulfonyl-2-nitro-phenoxy)-benzonitrile

endo-tert-butyl (1R,5S)-3-{[4-(methylsulfonyl)-2-nitrophenyl]amino}-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 4-methyl-4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate

2-amino-4-methanesulphonyl-1-N-[l-(3R/S-phenylbutyl)-piperidin-4-yl]aniline

Refernces