2,4,6-Trinitrobenzenesulfonic acid

Base Information

• Chemical Name: 2,4,6-Trinitrobenzenesulfonic acid
• CAS No.: 2508-19-2
• Deprecated CAS: 85600-65-3
• Molecular Formula: C6H3 N3 O9 S
• Molecular Weight: 293.171
• Hs Code.: 2904909090
• European Community (EC) Number: 226-441-0,219-717-7
• NSC Number: 127994
• UN Number: 0386
• UNII: 8T3HQG2ZC4
• DSSTox Substance ID: DTXSID0043715
• Nikkaji Number: J191.997K,J383.819F
• Wikipedia: 2,4,6-Trinitrobenzenesulfonic_acid
• Wikidata: Q4596773
• Metabolomics Workbench ID: 58521
• ChEMBL ID: CHEMBL3586251
• Mol file: 2508-19-2.mol

Synonyms:2,4,6-Trinitrobenzene Sulfonate;Picrylsulfonic Acid;Sulfonate, Trinitrobenzene;Trinitrobenzene Sulfonate;Trinitrobenzenesulfonic Acid;Trinitrobenzenesulfonic Acid, Sodium Salt

Chemical Property of 2,4,6-Trinitrobenzenesulfonic acid

Chemical Property:

• Appearance/Colour: CLEAR TO SLIGHTLY HAZY YELLOW LIQUID
• Refractive Index: n20/D 1.431
• Boiling Point: °Cat760mmHg
• PKA: -3.05±0.50(Predicted)
• Flash Point: °C
• PSA: 200.21000
• Density: 1.984 g/cm³
• LogP: 3.30830
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 292.95899986
• Heavy Atom Count: 19
• Complexity: 470
• Transport DOT Label: Explosive 1.1D

Purity/Quality:

99% ^*data from raw suppliers

Picrylsulfonic acid solution 1M in H ^*data from reagent suppliers

Safty Information:

• Pictogram(s): A poison.
• Hazard Codes: T,Xn,C,F
• Statements: 61-20/21-36-43-36/38-22-1-34-25-11
• Safety Statements: 53-26-36/37-45-36/37/39-16-35

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Uses -> Explosives
• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 2,4,6-Trinitrobenzenesulfonic acid

There total 2 articles about 2,4,6-Trinitrobenzenesulfonic 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%

2,4,6-trinitrochlorobenzene (88-88-0) → 2,4,6-trinitrobenzensulfonate (2508-19-2)

Guidance literature:

2,4,6-trinitrochlorobenzene; With sodium metabisulfite; In ethanol; for 4h; Reflux;

With hydrogenchloride; In acetone; for 0.25h;

DOI:10.1021/acs.joc.0c02670

Reference yield:

→ 2,4,6-trinitrobenzensulfonate (2508-19-2)

Guidance literature:

DOI:10.1246/bcsj.47.2706

Reference yield: 98.0%

silver nitrate + 2,4,6-trinitrobenzensulfonate (2508-19-2) → silver 2,4,6-trinitrobenzenesulfonate (18681-53-3)

Guidance literature:

In water; at 50 ℃; for 0.5h; Darkness;

DOI:10.1021/acs.joc.0c02670

upstream raw materials:

2,4,6-trinitrochlorobenzene

Downstream raw materials:

2,4,6-trinitro-benzenesulfonic acid ; trimethyloxonium salt

Trimethylvinyl-2,4,6-trinitrobenzolsulfonat

2,4,6-Trinitro-benzenesulfonate(4-methoxy-benzyl)-dimethyl-sulfonium;

2,4,6-Trinitro-benzenesulfonatetriethyl-morpholin-4-ylmethyl-phosphonium;

Refernces