1-(Methylsulfonyl)-3-nitrobenzene

Base Information

• Chemical Name: 1-(Methylsulfonyl)-3-nitrobenzene
• CAS No.: 2976-32-1
• Molecular Formula: C7H7 N O4 S
• Molecular Weight: 201.203
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID60183909
• Nikkaji Number: J48.755D
• Wikidata: Q83054771
• Mol file: 2976-32-1.mol

Synonyms:1-(methylsulfonyl)-3-nitrobenzene;2976-32-1;1-methylsulfonyl-3-nitrobenzene;Benzene, 1-(methylsulfonyl)-3-nitro-;Sulfone, methyl m-nitrophenyl;Methyl-m-nitrophenyl sulfone;BRN 2051366;MFCD00091590;4-06-00-01681 (Beilstein Handbook Reference);Methyl 3-nitrophenyl sulfone;1-methylsulfonyl-3-nitrobenzol;SCHEMBL5899427;(3-nitro)phenyl methyl sulphone;1-methanesulfonyl-3-nitrobenzene;DTXSID60183909;CAA97632;STK680565;AKOS005596101;AS-32461;SY008034;LS-148002;FT-0708701;A876392

Chemical Property of 1-(Methylsulfonyl)-3-nitrobenzene

Chemical Property:

• Vapor Pressure: 5.06E-06mmHg at 25°C
• Melting Point: 146 °C
• Boiling Point: 392.8°Cat760mmHg
• Flash Point: 191.3°C
• PSA: 88.34000
• Density: 1.406g/cm³
• LogP: 2.60230
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 201.00957888
• Heavy Atom Count: 13
• Complexity: 287

Purity/Quality:

98%min ^*data from raw suppliers

1-(Methylsulfonyl)-3-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(Methylsulfonyl)-3-nitrobenzene

There total 28 articles about 1-(Methylsulfonyl)-3-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: 97.6%

methylphenylsulfonate (3112-85-4) → 1-methanesulfonyl-3-nitro-benzene (2976-32-1)

Guidance literature:

With sulfuric acid; potassium nitrate; at 90 - 100 ℃; for 1h;

DOI:10.1002/hlca.19810640618

Reference yield: 87.8%

3-Nitrophenylsulfonylessigsaeure (3937-95-9) → 1-methanesulfonyl-3-nitro-benzene (2976-32-1)

Guidance literature:

With sodium hydroxide; In water; for 24h; Heating;

DOI:10.1002/hlca.19810640618

Reference yield: 87.0%

3-(methylsulfonyl)aniline (35216-39-8) → 1-methanesulfonyl-3-nitro-benzene (2976-32-1)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In 1,2-dichloro-ethane; for 10h; Reflux;

DOI:10.1016/j.tetlet.2014.01.073

upstream raw materials:

methylphenylsulfonate

1-Amino-4-methylsulphonyl-2-nitrobenzene

3-Nitrophenylsulfonylessigsaeure

methyl 3-nitrophenyl sulfoxide

Downstream raw materials:

(4-methylsulfonyl-2-nitro)phenylacetonitrile

1-Benzenesulfonylmethyl-4-methanesulfonyl-2-nitro-benzene

1-Benzenesulfonylmethyl-2-methanesulfonyl-4-nitro-benzene

methylphenylsulfonate

Refernces

• 1、 -. "NOVEL INHIBITORS OF MAP4K1". Page/Page column 114. . Retrieved 2018/12/13.
• 2、 Li, Zhaojie,Fu, Zhengjiang,Zhang, Haixia,Long, Jiao,Song, Yuanyuan,Cai, Hu. "A simple protocol for Cu-catalyzed protodecarboxylation of (hetero)aromatic carboxylic acids". supporting information. p. 3014 - 3018. Retrieved 2016/05/09.