2-Nitrobenzenesulfonic acid

Base Information

• Chemical Name: 2-Nitrobenzenesulfonic acid
• CAS No.: 80-82-0
• Molecular Formula: C6H5 N O5 S
• Molecular Weight: 203.175
• European Community (EC) Number: 201-311-6
• UN Number: 2305
• DSSTox Substance ID: DTXSID601033533
• Nikkaji Number: J30.517K,J877.309B
• Wikidata: Q63408758
• Mol file: 80-82-0.mol

Synonyms:3-nitrobenzenesulfonic acid;o-nitrobenzenesulfonic acid;ortho-nitrobenzenesulfonic acid

Chemical Property of 2-Nitrobenzenesulfonic acid

Chemical Property:

• PKA: -1.43±0.18(Predicted)
• PSA: 108.57000
• Density: 1.637
• LogP: 2.44550
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 202.98884343
• Heavy Atom Count: 13
• Complexity: 287
• Transport DOT Label: Corrosive

Purity/Quality:

98%min ^*data from raw suppliers

2-Nitrobenzenesulfonic Acid Hydrate ^*data from reagent suppliers

Safty Information:

• Statements: 34-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Nitrobenzenesulfonic acid

There total 21 articles about 2-Nitrobenzenesulfonic 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: 85.0%

1-(o-nitrobenzenesulfonoyloxy)-2(1H)-quinolone → 2-nitrobenzenesulfonic acid (80-82-0) + 2-quinolone (59-31-4,70254-42-1,493-62-9)

Guidance literature:

In methanol; water; Quantum yield; UV-irradiation; Photolysis;

DOI:10.1002/chem.201104065

Reference yield: 78.0%

2-Nitrobenzenesulfonyl chloride (1694-92-4) → 2-nitrobenzenesulfonic acid (80-82-0)

Guidance literature:

2-Nitrobenzenesulfonyl chloride; With N-ethyl-N,N-diisopropylamine; Wang resin; In dichloromethane; at 22 ℃;

With trifluoroacetic acid; In dichloromethane; for 1h; Further stages.;

DOI:10.1021/ol991163z

Reference yield: 70.5%

N-methyl-N-4'-ethoxycarbonylphenyl 2-nitrobenzenesulfenanilide (106411-90-9) → 2-nitrobenzenesulfonic acid (80-82-0)

Guidance literature:

In acetonitrile; Ambient temperature; electrolysis, electrolyte: 0.1 M NaOClO₄, 1.55 V;

upstream raw materials:

bis(2-nitrophenyl)disulfide

benzenesulfonic acid

2-Nitrobenzenesulfonyl chloride

N-methyl-N-4'-ethoxycarbonylphenyl 2-nitrobenzenesulfenanilide

Downstream raw materials:

2-nitro-5-cyanomethylbenzenesulfonic acid

2-nitro-3-cyanomethylbenzenesulfonic acid

3-aminobenzenesulfonic acid

o-nitrobenzenesulfonyl azide

Refernces

• 1、 -. "Orthanilic acid synthesizing method". Paragraph 0053; 0055; 0066; 0076; 0086; 0097; 0108. . Retrieved 2018/03/25.
• 2、 -. "Aryl sulfonic acid ammonium salt compound, preparation method and application thereof (by machine translation)". Paragraph 0027; 0036. . Retrieved 2018/03/25.