2-Nitro-4-methylsulfonylbenzoic acid

Base Information

• Chemical Name: 2-Nitro-4-methylsulfonylbenzoic acid
• CAS No.: 110964-79-9
• Molecular Formula: C8H7NO6S
• Molecular Weight: 245.213
• Hs Code.: 2916399090
• European Community (EC) Number: 601-017-1
• DSSTox Substance ID: DTXSID0074639
• Nikkaji Number: J416.787B
• Wikidata: Q72495009
• Mol file: 110964-79-9.mol

Synonyms:110964-79-9;2-nitro-4-methylsulfonylbenzoic acid;4-(methylsulfonyl)-2-nitrobenzoic acid;4-methylsulfonyl-2-nitrobenzoic acid;4-methylsulphonyl-2-nitrobenzoic acid;Benzoic acid, 4-(methylsulfonyl)-2-nitro-;2-nitro-4-(methylsulfonyl)benzoic acid;MFCD01941299;4-methanesulfonyl-2-nitro-benzoic acid;4-(methylsulphonyl)-2-nitrobenzoic acid;EC 601-017-1;4-methanesulfonyl-2-nitrobenzoic acid;mesotrione TP1;4-Mesyl-2-nitrobenzoic acid;SCHEMBL1202449;DTXSID0074639;BCP14263;o-nitro-p-methylsulfonyl benzoic acid;4-(methylsulfonyl)-2-nitrobenzoicacid;AKOS015852491;CS-W001135;AC-22490;AS-13543;SY018299;AM20060925;FT-0642713;M3146;EN300-213030;J-002494;J-515829;2-Nitro-4-methylsulfonylbenzoic acid

Chemical Property of 2-Nitro-4-methylsulfonylbenzoic acid

Chemical Property:

• Vapor Pressure: 9.97E-11mmHg at 25°C
• Melting Point: 211-212 ºC
• Refractive Index: 1.59
• Boiling Point: 497.8 ºC at 760 mmHg
• PKA: 1.51±0.25(Predicted)
• Flash Point: 254.9 ºC
• PSA: 125.64000
• Density: 1.576 g/cm³
• LogP: 2.30050
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 244.99940812
• Heavy Atom Count: 16
• Complexity: 392

Purity/Quality:

99% ^*data from raw suppliers

4-Methylsulfonyl-2-nitrobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
• Uses: 4-Methylsulfonyl-2-nitrobenzoic acid is a metabolite of Mesotrione.

Technology Process of 2-Nitro-4-methylsulfonylbenzoic acid

There total 26 articles about 2-Nitro-4-methylsulfonylbenzoic acid 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: 99.83%

1‐methyl‐4‐(methylsulfonyl)‐2‐nitrobenzene (1671-49-4) → 4-methanesulfonyl-2-nitro-benzoic acid (110964-79-9)

Guidance literature:

With oxygen; sodium hydroxide; at 180 ℃; under 7500.75 Torr; Temperature; Reagent/catalyst;

Reference yield: 98.45%

2-nitro-4-methylsulfonyl benzoic acid dicyclohexyl amine salt → 4-methanesulfonyl-2-nitro-benzoic acid (110964-79-9)

Guidance literature:

With potassium hydroxide; In water; pH=13; Reagent/catalyst;

Reference yield: 98.0%

Methyl p-tolyl sulfone (3185-99-7) → 4-methanesulfonyl-2-nitro-benzoic acid (110964-79-9)

Guidance literature:

Methyl p-tolyl sulfone; With nitric acid; In dichloromethane; at 10 ℃; Large scale;

With vanadium(V) oxide; sulfuric acid; at 140 ℃; Large scale;

upstream raw materials:

1‐methyl‐4‐(methylsulfonyl)‐2‐nitrobenzene

4-chlorosulfonyl-2-nitro-benzoic acid

chloroacetic acid

Methyl p-tolyl sulfone

Downstream raw materials:

3-(4'-methylsulfonyl-2'-nitro-benzoyloxy)-2-cyclohexene-1-one

1,1-dimethylethyl (2S)-cyclohexyl-({[4-(methylsulfonyl)-2-nitrophenyl]carbonyl}amino)ethanoate

1-methanesulfonyl-3-nitro-benzene

mesotrione

Refernces

• 1、 ?oji?, Daniela V.,Or?i?, Dejan Z.,?etojevi?-Simin, Dragana D.,Despotovi?, Vesna N.,Abramovi?, Biljana F.. "Kinetics and the mechanism of the photocatalytic degradation of mesotrione in aqueous suspension and toxicity of its degradation mixtures". . p. 67 - 75. Retrieved 2014.
• 2、 -. "Device and method for fully continuously synthesizing 2-nitro-4-methylsulfonylbenzoic acid from 4-methylsulfonyltoluene". Paragraph 0090-0112. . Retrieved 2021/02/10.
• 3、 -. "Synthesis process of mesotrione". Paragraph 0038-0052; 0057-0065. . Retrieved 2019/10/04.