2,4-Dinitrobenzenesulfonic acid

Base Information

• Chemical Name: 2,4-Dinitrobenzenesulfonic acid
• CAS No.: 89-02-1
• Molecular Formula: C6H4 N2 O7 S
• Molecular Weight: 248.173
• Hs Code.: 2904909090
• European Community (EC) Number: 201-876-9
• NSC Number: 163960
• UNII: 3WF0U675G6
• DSSTox Substance ID: DTXSID00859151
• Nikkaji Number: J41.355K
• Wikidata: Q27123943
• Metabolomics Workbench ID: 58526
• ChEMBL ID: CHEMBL3303302
• Mol file: 89-02-1.mol

Synonyms:2,4-dinitrobenzenesulfonic acid;2,4-dinitrobenzenesulfonic acid, sodium salt;sodium 2,4 dinitrobenzenesulfonate

Chemical Property of 2,4-Dinitrobenzenesulfonic acid

Chemical Property:

• Appearance/Colour: YELLOW TO YELLOW-BROWN CRYSTALLINE POWDER
• Melting Point: 95-98 °C(lit.)
• Refractive Index: 1.6430 (estimate)
• PKA: -2.21±0.50(Predicted)
• PSA: 154.39000
• Density: 1.745 (estimate)
• LogP: 2.87690
• Water Solubility.: Soluble in methanol (2.5% w/v), slightly soluble in water.
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 247.97392164
• Heavy Atom Count: 16
• Complexity: 389

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,4-Dinitrobenzenesulfonic Acid Hydrate >98.0%(HPLC)(T) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aromatic
• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O

Technology Process of 2,4-Dinitrobenzenesulfonic acid

There total 5 articles about 2,4-Dinitrobenzenesulfonic 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: 97.0%

1-chloro-2,4-dinitro-benzene (97-00-7) → 2,4-dinitrobenzenesulfonic acid (89-02-1)

Guidance literature:

With potassium disulphite; tributyl-amine; In dichloromethane; water; at 0 - 8 ℃; for 3h; Product distribution; Mechanism; further catalysts and solvents, different conditions;

DOI:10.1002/hlca.19820650108

Reference yield:

bis(2,4-dinitrobenzenesulfonyl)-2',4',5',7'-tetrafluorofluorescein (827020-44-0) → 2,4-Dinitrophenol (51-28-5) + 2,4-dinitrobenzenesulfonic acid (89-02-1) + 4’,5’-difluoro-oregon green

Guidance literature:

With potassium superoxide; water; In dimethyl sulfoxide; at 20 ℃; for 0.166667h; pH=7.4; Reactivity; HEPES buffer solution;

Reference yield:

bis(2,4-dinitrophenyl) disulphide (2217-55-2) → 2,4-dinitrobenzenesulfonic acid (89-02-1)

Guidance literature:

With nitric acid;

upstream raw materials:

bis(2,4-dinitrophenyl) disulphide

2,4-dinitrothiophenol

1-chloro-2,4-dinitro-benzene

water

Downstream raw materials:

2-(2,4-dinitro-anilino)-propan-1-ol

2-(2,4-dinitro-anilino)-3-methyl-butan-1-ol

(+/-)-2-(2,4-dinitro-anilino)-4-methyl-pentan-1-ol

N-(2,4-dinitrophenyl)aminoethanol

Refernces

• 1、 -. "SULFONATE COMPOUND AND FLUORESCENT PROBE USING THE SAME". Page/Page column 19-20. . Retrieved 2008/06/13.
• 2、 Gisler, Markus,Zollinger, Heinrich. "Neue Methode zur Phasentransfer-katalysierten Sulfodechlorierung von 1-Chlor-2,4-dinitrobenzol". . p. 184. Retrieved 2007/10/02.