4-Methylsulfonyl-2-nitrotoluene

Base Information

• Chemical Name: 4-Methylsulfonyl-2-nitrotoluene
• CAS No.: 1671-49-4
• Molecular Formula: C8H9NO4S
• Molecular Weight: 215.23
• Hs Code.: 2904909090
• European Community (EC) Number: 430-550-0,605-469-0
• DSSTox Substance ID: DTXSID30350742
• Nikkaji Number: J3.595.742A
• Wikidata: Q72495013
• Mol file: 1671-49-4.mol

Synonyms:1671-49-4;4-Methylsulfonyl-2-nitrotoluene;2-Nitro-4-methylsulfonyltoluene;1-methyl-4-(methylsulfonyl)-2-nitrobenzene;1-methyl-4-methylsulfonyl-2-nitrobenzene;4-Mesyl-2-nitrotoluene;Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro-;DTXSID30350742;MFCD00047808;EC 430-550-0;Methyl 3-nitro-p-tolyl sulfone;4-(Methylsulfonyl)-2-nitrotoluene;NMST;SCHEMBL994972;SCHEMBL17347342;2-Nitro-4-Methylsulfonyl Toluene;AMY37041;N-CHLOROACETYLISONIPECOTICACID;AKOS001063513;AC-4582;Methyl(4-methyl-3-nitrophenyl) sulfone;5-methylsulfonyl-2-methyl-1-nitrobenzene;AS-10950;SY030779;A3704;FT-0633749;J3.595.742A;SR-01000068127;SR-01000068127-1;Z89269473

Chemical Property of 4-Methylsulfonyl-2-nitrotoluene

Chemical Property:

• Vapor Pressure: 7.16E-06mmHg at 25°C
• Melting Point: 120-121 °C
• Refractive Index: 1.551
• Boiling Point: 387.8 °C at 760 mmHg
• Flash Point: 188.3 °C
• PSA: 88.34000
• Density: 1.35 g/cm³
• LogP: 2.91070
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 370mg/L at 25℃
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 215.02522894
• Heavy Atom Count: 14
• Complexity: 313

Purity/Quality:

99% ^*data from raw suppliers

4-Methylsulfonyl-2-nitrotoluene ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

Technology Process of 4-Methylsulfonyl-2-nitrotoluene

There total 10 articles about 4-Methylsulfonyl-2-nitrotoluene 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: 98.0%

Methyl p-tolyl sulfone (3185-99-7) → 1‐methyl‐4‐(methylsulfonyl)‐2‐nitrobenzene (1671-49-4)

Guidance literature:

With sulfuric acid; nitric acid; In water; at 100 ℃; chemoselective reaction; Flow reactor;

DOI:10.1021/acs.oprd.5b00374

Reference yield: 90.0%

Methyl p-tolyl sulfone (3185-99-7) → 1‐methyl‐4‐(methylsulfonyl)‐2‐nitrobenzene (1671-49-4) + Methyl-<3,5-dinitro-4-methyl-phenyl>-sulfon (89977-30-0)

Guidance literature:

With sulfuric acid; nitric acid; In water; at 75 ℃; for 0.00416667h; Temperature; Time; chemoselective reaction; Flow reactor;

DOI:10.1021/acs.oprd.5b00374

Reference yield: 77.0%

1-Methyl-4-methylsulfanyl-2-nitro-benzene → 1‐methyl‐4‐(methylsulfonyl)‐2‐nitrobenzene (1671-49-4)

Guidance literature:

With water; N-fluorobis(benzenesulfon)imide; at 50 ℃; for 24h; chemoselective reaction;

DOI:10.1039/d1ob01632f

upstream raw materials:

Methyl p-tolyl sulfone

1-methyl-2-nitrobenzene

Methanesulfonic anhydride

methanesulfonyl chloride

Downstream raw materials:

2‐methyl‐5‐(methylsulfonyl)aniline

4-methanesulfonyl-2-nitro-benzoic acid

2-amino-4-(methylsulfonyl)benzoic acid

4-methylsulphonyl-2-nitrobenzoyl chloride

Refernces

• 1、 -. "Method for synthesizing aromatic nitro compound by microchannel reactor". Paragraph 0034-0062. . Retrieved 2021/06/02.
• 2、 Cao, Zhong-Yan,Li, Xiaolong,Lu, Hao,Wang, Panpan,Wang, Shengqiang,Xu, Xiaobo,Yan, Leyu,Yang, A-Xiu. "Selective synthesis of sulfoxides and sulfonesviacontrollable oxidation of sulfides withN-fluorobenzenesulfonimide". supporting information. p. 8691 - 8695. Retrieved 2021/10/22.