3-Nitrobenzenesulfonic acid

Base Information

• Chemical Name: 3-Nitrobenzenesulfonic acid
• CAS No.: 98-47-5
• Molecular Formula: C6H5 N O5 S
• Molecular Weight: 203.175
• Hs Code.: 2904909090
• European Community (EC) Number: 202-671-7
• DSSTox Substance ID: DTXSID3048079
• Nikkaji Number: J54.506F,J877.310F
• Wikidata: Q63398381
• ChEMBL ID: CHEMBL3306825
• Mol file: 98-47-5.mol

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

Chemical Property of 3-Nitrobenzenesulfonic acid

Chemical Property:

• Melting Point: 103-104℃
• Refractive Index: 1.5380 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: -1.21±0.18(Predicted)
• Flash Point: °C
• PSA: 108.57000
• Density: 1.637g/cm³
• LogP: 2.44550
• Water Solubility.: Completely soluble in water
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 202.98884343
• Heavy Atom Count: 13
• Complexity: 287

Purity/Quality:

98% ^*data from raw suppliers

3-Nitrobenzenesulfonic Acid Hydrate >98.0%(HPLC)(T) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrobenzesulfonic Acids
• Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]
• Uses: Organic synthesis. The sodium salt is a protective antireduction agent.

Technology Process of 3-Nitrobenzenesulfonic acid

There total 45 articles about 3-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: 95.0%

m-nitrobenzenesulfonyl peroxide (6209-71-8) → 3-Nitrobenzenesulfonic acid (98-47-5)

Guidance literature:

In chloroform; for 168h; Ambient temperature;

DOI:10.1021/jo00375a051

Reference yield: 30.0%

tris(trimethylsilyl) phosphite (1795-31-9) + glycidyl nosylate (152333-94-3) → 3-Nitrobenzenesulfonic acid (98-47-5) + glyceryl 1,3-bis(3-nitrobenzenesulfonate)

Guidance literature:

at 85 ℃; for 8h;

Reference yield:

4-nitrophenyl 3-nitrobenzenesulfonate (98634-21-0) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 3-Nitrobenzenesulfonic acid (98-47-5)

Guidance literature:

upstream raw materials:

3-nitrobenzenesulfinic acid

m-nitrodiphenyliodonium bromide

nitrobenzene

benzenesulfonic acid

Downstream raw materials:

N,N-dimethylquinolin-7-amine

5-dimethylaminoquinoline

7-methyl-8-amino quinoline

benzyl m-nitrobenzenesulphonate

Refernces

• 1、 Kustova,Sundeeva. "Solvent effect on the kinetics of arylsulfonation of benzhydrazide with 3-nitrobenzenesulfonyl chloride in aqueous-organic solutions". . p. 606 - 609. Retrieved 2004.
• 2、 -. "Stilbene type compound as well as synthesis method and application thereof". Paragraph 0008; 0037; 0048; 0059. . Retrieved 2021/07/01.
• 3、 -. "Sulfonation method of aromatic hydrocarbons with low electron cloud density". Paragraph 0035-0037; 0039; 0040; 0042; 0043; 0044; 0046. . Retrieved 2018/11/22.