1-(Methylsulfonyl)-4-nitrobenzene

Base Information

• Chemical Name: 1-(Methylsulfonyl)-4-nitrobenzene
• CAS No.: 2976-30-9
• Molecular Formula: C7H7NO4S
• Molecular Weight: 201.203
• Hs Code.: 2904909090
• European Community (EC) Number: 640-494-0
• NSC Number: 87342
• DSSTox Substance ID: DTXSID10293128
• Nikkaji Number: J29.527B
• Wikidata: Q72490776
• ChEMBL ID: CHEMBL4593228
• Mol file: 2976-30-9.mol

Synonyms:1-(Methylsulfonyl)-4-nitrobenzene;2976-30-9;1-methylsulfonyl-4-nitrobenzene;Methyl 4-nitrophenyl sulfone;1-Methanesulfonyl-4-nitrobenzene;Sulfone, methyl p-nitrophenyl;Benzene, 1-(methylsulfonyl)-4-nitro-;Methyl p-nitrophenyl sulfone;1-methanesulfonyl-4-nitro-benzene;4-methylsulfonyl nitrobenzene;4-methylsulfonylnitrobenzene;1-(methylsulphonyl)-4-nitrobenzene;Maybridge1_006283;NCIOpen2_005288;4-Methylsulfonyl-nitrobenzene;SCHEMBL515001;4-(Methylsulfonyl)nitrobenzene;CHEMBL4593228;HMS559F13;XONGBDXIFQIQBN-UHFFFAOYSA-;DTXSID10293128;NSC87342;MFCD00047803;NSC-87342;STK687643;1-(Methylsulfonyl)-4-nitrobenzene #;Benzene,1-(methylsulfonyl)-4-nitro-;AKOS001051678;AS-62943;CS-0207061;FT-0605836;J-503572;Z56913108;InChI=1/C7H7NO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

Chemical Property of 1-(Methylsulfonyl)-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 2.58E-06mmHg at 25°C
• Melting Point: 136-138 °C
• Refractive Index: 1.559
• Boiling Point: 402.2 °C at 760 mmHg
• Flash Point: 197.1 °C
• PSA: 88.34000
• Density: 1.406 g/cm³
• LogP: 2.60230
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 201.00957888
• Heavy Atom Count: 13
• Complexity: 279

Purity/Quality:

97% ^*data from raw suppliers

1-(Methylsulfonyl)-4-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 36-36/37/39-26-22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(Methylsulfonyl)-4-nitrobenzene

There total 35 articles about 1-(Methylsulfonyl)-4-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: 100.0%

1-methylthio-4-nitro-benzene (701-57-5) → 1-methanesulfonyl-4-nitrobenzene (2976-30-9)

Guidance literature:

With potassium permanganate; manganese(II) sulfate; at 20 ℃; for 0.5h;

DOI:10.1007/s00706-007-0667-5

Reference yield: 94.0%

1-methylthio-4-nitro-benzene (701-57-5) → 1-methanesulfonyl-4-nitrobenzene (2976-30-9) + (R)-methyl 4-nitrophenyl sulfoxide (940-12-5,56454-34-3,93222-06-1,112456-63-0)

Guidance literature:

With iodosylbenzene; C₇₂H₈₅FeN₂O₆P; In benzene; at 25 ℃; for 4h; enantioselective reaction; Inert atmosphere;

DOI:10.1002/adsc.201200251

Reference yield: 93.0%

2-(4-nitrophenyl)sulfonylacetic acid (3937-94-8) → 1-methanesulfonyl-4-nitrobenzene (2976-30-9)

Guidance literature:

With 2-Methylcyclopentanone; benzylamine; In acetic acid; for 2h; Heating;

upstream raw materials:

1-methylthio-4-nitro-benzene

p-nitrophenyl methyl sulfoxide

methylphenylsulfonate

2-(4-nitrophenyl)sulfonylacetic acid

Downstream raw materials:

4-methanesulfonylphenylamine

5-methanesulfonyl-3-phenyl-benzo[c]isoxazole

4-hydroxy-isophthalonitrile

4-(methylsulfinyl)aniline