m-Nitrobenzenesulfonate

Base Information

• Chemical Name: m-Nitrobenzenesulfonate
• CAS No.: 30904-40-6
• Molecular Formula: C6H4NO5S
• Molecular Weight: 202.167
• Mol file: 30904-40-6.mol

Synonyms:m-nitrobenzenesulfonate;3-nitrobenzenesulonate;m-nitrobenzene sulfonate;3-nitrobenzene sulphonate;SCHEMBL33351;CHEBI:183857;ONMOULMPIIOVTQ-UHFFFAOYSA-M;NCGC00248870-01

Chemical Property of m-Nitrobenzenesulfonate

Chemical Property:

• PSA: 111.40000
• LogP: 2.10290
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 201.98101840
• Heavy Atom Count: 13
• Complexity: 274

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of m-Nitrobenzenesulfonate

There total 4 articles about m-Nitrobenzenesulfonate 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: 92.0%

methylsulphonyl(phenylsulphonyl)methane (32136-85-9) + methyl m-nitrobenzenesulphonate (6214-21-7) → 1-benzenesulfonyl-1-methanesulfonyl-ethane (82784-21-2) + 3-nitrobenzenesulfonic acid anion (30904-40-6)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; tert-butyl alcohol;

DOI:10.1039/P29820000579

Reference yield:

methyl m-nitrobenzenesulphonate (6214-21-7) → methylene chloride (74-87-3) + 3-nitrobenzenesulfonic acid anion (30904-40-6)

Guidance literature:

With potassium chloride; [2.2.2]cryptande; In dichloromethane; at 22 ℃; Further Variations:; Reagents; Kinetics;

DOI:10.1002/poc.364

Reference yield:

3-nitrobenzenesulphonyl chloride (121-51-7) → 3-nitrobenzenesulfonic acid anion (30904-40-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 81 percent / methanol; tetrahydrofuran / 2 h / 25 °C

2: potassium t-butoxide / 2-methyl-propan-2-ol; dimethylsulfoxide

With potassium tert-butylate; In tetrahydrofuran; methanol; dimethyl sulfoxide; tert-butyl alcohol;

DOI:10.1039/P29820000579

upstream raw materials:

methylsulphonyl(phenylsulphonyl)methane

methyl m-nitrobenzenesulphonate

2,4-dinitrophenyl 3-nitrobenzenesulfonate

GlyOEt*HCl

Refernces

• 1、 Alunni, Sergio,Pica, Monica,Reichenbach, Gustavo. "The Hammett equation applied to the nucleophilic displacement of ions and ion pairs on substituted benzenesulphonates". . p. 265 - 270. Retrieved 2007/10/03.