5-(Methylsulfonyl)-2-nitrobenzoic acid

Base Information

• Chemical Name: 5-(Methylsulfonyl)-2-nitrobenzoic acid
• CAS No.: 898547-72-3
• Molecular Formula: C₈H₇NO₆S
• Molecular Weight: 245.213
• DSSTox Substance ID: DTXSID30697402
• Wikidata: Q82627293
• Mol file: 898547-72-3.mol

Synonyms:5-(METHYLSULFONYL)-2-NITROBENZOIC ACID;898547-72-3;5-methylsulfonyl-2-nitrobenzoic acid;5-methanesulfonyl-2-nitrobenzoic acid;DTXSID30697402;AKOS015920382;DS-1532;5-(Methanesulfonyl)-2-nitrobenzoic acid;A861027

Chemical Property of 5-(Methylsulfonyl)-2-nitrobenzoic acid

Chemical Property:

• Storage Temp.: Sealed in dry,Room Temperature
• 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:

97% ^*data from raw suppliers

5-(Methylsulfonyl)-2-nitrobenzoic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 5-(Methylsulfonyl)-2-nitrobenzoic acid

There total 2 articles about 5-(Methylsulfonyl)-2-nitrobenzoic 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: 68.0%

5-methylthio-2-nitrobenzoic acid (68701-32-6) → 5-mesyl-2-nitrobenzoic acid (898547-72-3)

Guidance literature:

With potassium phosphate; dihydrogen peroxide; In water; acetonitrile; at 20 ℃; for 0.333333h;

DOI:10.1039/c9cc03064f

Reference yield:

5-fluoro-2-nitrobenzoic acid (320-98-9) → 5-mesyl-2-nitrobenzoic acid (898547-72-3)

Guidance literature:

Multi-step reaction with 2 steps

1: isopropyl alcohol / 0.5 h / 20 °C

2: dihydrogen peroxide; potassium phosphate / acetonitrile; water / 0.33 h / 20 °C

With potassium phosphate; dihydrogen peroxide; In water; isopropyl alcohol; acetonitrile;

DOI:10.1039/c9cc03064f

Reference yield: 58.0%

5-mesyl-2-nitrobenzoic acid (898547-72-3) + aniline (62-53-3) → 5-mesyl-2-nitrobenzanilide

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In acetonitrile; at 4 - 20 ℃; for 0.25h;

DOI:10.1039/c9cc03064f

upstream raw materials:

5-fluoro-2-nitrobenzoic acid

5-methylthio-2-nitrobenzoic acid

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