2-(Methylsulfonyl)-1-(4-nitrophenyl)ethanone

Base Information

• Chemical Name: 2-(Methylsulfonyl)-1-(4-nitrophenyl)ethanone
• CAS No.: 136819-50-6
• Molecular Formula: C9H9NO5S
• Molecular Weight: 243.23600
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID20571464
• Nikkaji Number: J822.062J
• Wikidata: Q82459554
• Mol file: 136819-50-6.mol

Synonyms:136819-50-6;2-(Methylsulfonyl)-1-(4-nitrophenyl)ethanone;2-(Methylsulfonyl)-1-(4-nitrophenyl)-1-ethanone;2-methylsulfonyl-1-(4-nitrophenyl)ethanone;2-methanesulfonyl-1-(4-nitrophenyl)ethan-1-one;DTXSID20571464;MFCD09865011;AKOS005072581;GB-0713;2-(Methylsulphonyl)-4'-nitroacetophenone;2-(Methanesulfonyl)-1-(4-nitrophenyl)ethan-1-one;J-506471

Chemical Property of 2-(Methylsulfonyl)-1-(4-nitrophenyl)ethanone

Chemical Property:

• Boiling Point: 490.2±25.0 °C(Predicted)
• PSA: 105.41000
• Density: 1.427±0.06 g/cm3(Predicted)
• LogP: 2.42610
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 243.02014356
• Heavy Atom Count: 16
• Complexity: 370

Purity/Quality:

98%min ^*data from raw suppliers

2-(Methylsulfonyl)-1-(4-nitrophenyl)-1-ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Methylsulfonyl)-1-(4-nitrophenyl)ethanone

There total 4 articles about 2-(Methylsulfonyl)-1-(4-nitrophenyl)ethanone 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: 86.0%

O-ethyl S-[2-(4-nitrophenyl)-2-oxoethyl] dithiocarbonate (99843-65-9) + dimethyl sulfoxide (67-68-5,8070-53-9) → 2-(methylsulfonyl)-1-(4-nitrophenyl)ethanone (136819-50-6)

Guidance literature:

dimethyl sulfoxide; With ferrous(II) sulfate heptahydrate; dihydrogen peroxide; at 5 - 10 ℃; for 0.5h;

O-ethyl S-[2-(4-nitrophenyl)-2-oxoethyl] dithiocarbonate; at 5 - 20 ℃; for 2.5h;

DOI:10.1055/s-0036-1589151

Reference yield: 65.0%

1-(4-nitrophenyl)-1-trimethylsilyloxyethylene (74812-79-6) + methanesulfonyl chloride (124-63-0) → 2-(methylsulfonyl)-1-(4-nitrophenyl)ethanone (136819-50-6)

Guidance literature:

; In benzene; at 120 ℃; for 7h;

DOI:10.1039/a604466b

Reference yield: 55.0%

2-methylfuran (534-22-5) + O-ethyl S-[2-(4-nitrophenyl)-2-oxoethyl] dithiocarbonate (99843-65-9) + dimethyl sulfoxide (67-68-5,8070-53-9) → 2-(5-methyl-2-furyl)-1-(4-nitrophenyl)-1-ethanone (1198087-73-8) + 1,4‐bis(4‐nitrophenyl)butane‐1,4‐dione (108791-66-8) + 2-(methylsulfonyl)-1-(4-nitrophenyl)ethanone (136819-50-6)

Guidance literature:

With ferrous(II) sulfate heptahydrate; dihydrogen peroxide; In water; at 5 - 20 ℃; for 2.5h;

DOI:10.1007/s10593-015-1744-z

upstream raw materials:

1-(4-nitrophenyl)-1-trimethylsilyloxyethylene

methanesulfonyl chloride

(4-nitrophenyl)ethanone

2-methylfuran

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