4-Methanesulfonyl-3-nitro-benzoic acid

Base Information

• Chemical Name: 4-Methanesulfonyl-3-nitro-benzoic acid
• CAS No.: 81029-08-5
• Molecular Formula: C8H7NO6S
• Molecular Weight: 245.213
• Hs Code.: 2916399090
• European Community (EC) Number: 279-676-6
• DSSTox Substance ID: DTXSID701001725
• Nikkaji Number: J267.456D
• Wikidata: Q82995729
• Mol file: 81029-08-5.mol

Synonyms:4-Methanesulfonyl-3-nitro-benzoic acid;81029-08-5;4-methylsulfonyl-3-nitrobenzoic acid;4-(methylsulfonyl)-3-nitrobenzoic acid;C8H7NO6S;4-(Methylsulphonyl)-3-nitrobenzoic acid;EINECS 279-676-6;4-methanesulfonyl-3-nitrobenzoic acid;Oprea1_254335;SCHEMBL3530451;C8-H7-N-O6-S;MZIWQSVCXANUIX-UHFFFAOYSA-N;DTXSID701001725;3-nitro-4-methylsulfonylbenzoic acid;MFCD00025071;STL306661;4-Methanesulfonyl-3-nitro-benzoicacid;4-methylsulfonyl-3-nitro benzoic acid;AKOS000118703;4-(Methanesulfonyl)-3-nitrobenzoic acid;4-(Methylsulfonyl)-3-nitro-benzoic acid;BS-25929;CS-0210244;EN300-05068;J-513774;Z56764100

Chemical Property of 4-Methanesulfonyl-3-nitro-benzoic acid

Chemical Property:

• Vapor Pressure: 3.71E-11mmHg at 25°C
• Boiling Point: 508.363 °C at 760 mmHg
• PKA: 2.87±0.10(Predicted)
• Flash Point: 261.249 °C
• PSA: 125.64000
• Density: 1.576 g/cm³
• LogP: 2.30050
• XLogP3: 0.5
• 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-Methanesulfonyl-3-nitro-benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 4-Methanesulfonyl-3-nitro-benzoic acid

There total 6 articles about 4-Methanesulfonyl-3-nitro-benzoic 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: 94.0%

C10H11NO6S (879148-28-4) → 4-methylsulfonyl-3-nitro-benzoic acid (81029-08-5)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.bmcl.2012.12.055

Reference yield: 89.0%

3-nitro-4-(methylthio)benzoic acid (64399-24-2) → 4-methylsulfonyl-3-nitro-benzoic acid (81029-08-5)

Guidance literature:

With OxoneR; In methanol; water; at 5 - 20 ℃; for 0.0833333h;

Reference yield:

Na2WO4.2 H2O + 3-nitro-4-(methylthio)benzoic acid (64399-24-2) → 4-methylsulfonyl-3-nitro-benzoic acid (81029-08-5)

Guidance literature:

With dihydrogen peroxide; In water; acetic acid;

upstream raw materials:

3-nitro-4-(methylthio)benzoic acid

ethyl 4-chloro-3-nitrobenzoate

C₁₀H₁₁NO₄S

C₁₀H₁₁NO₆S

Downstream raw materials:

C₁₂H₁₄N₂O₇S

C₁₃H₁₆N₂O₇S

C₁₄H₁₈N₂O₇S

C₁₃H₁₆N₂O₇S

Refernces

• 1、 -. "CHK-, PDK- AND AKT-INHIBITORY PYRIMIDINES, THEIR PRODUCTION AND USE AS PHARMACEUTICAL AGENTS". Page 109. . Retrieved 2008/06/13.
• 2、 -. "4-Hetaroylpyrazol derivatives and the use thereof as herbicides". . . Retrieved 2008/06/13.