Benzonitrile, 2,4,6-trinitro-

Base Information

• Chemical Name: Benzonitrile, 2,4,6-trinitro-
• CAS No.: 37841-25-1
• Molecular Formula: C7H2N4O6
• Molecular Weight: 238.116
• DSSTox Substance ID: DTXSID40406724
• Nikkaji Number: J1.448.187G
• Wikidata: Q82211816
• Mol file: 37841-25-1.mol

Synonyms:2,4,6-trinitrobenzonitrile;37841-25-1;Benzonitrile, 2,4,6-trinitro-;2,4,6-trinitro-benzonitrile;DTXSID40406724;AKOS005599652

Chemical Property of Benzonitrile, 2,4,6-trinitro-

Chemical Property:

• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 237.99743380
• Heavy Atom Count: 17
• Complexity: 373

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzonitrile, 2,4,6-trinitro-

There total 19 articles about Benzonitrile, 2,4,6-trinitro- 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: 96.0%

C14H8N4O8 (1265143-59-6) → 1-cyano-2,4,6-trinitrobenzene (37841-25-1)

Guidance literature:

With diisobutylamine; water; (i-C₄H₉)2NH₂⁽¹⁺⁾; In acetonitrile; at 25 ℃; Reagent/catalyst; Kinetics;

DOI:10.1002/bkcs.10791

Reference yield: 94.0%

C13H7N5O9 (1334065-25-6) → 1-cyano-2,4,6-trinitrobenzene (37841-25-1)

Guidance literature:

With triethylammonium; tetrabutylammomium bromide; triethylamine; In water; acetonitrile; at 25 ℃; Reagent/catalyst; Kinetics;

DOI:10.5012/bkcs.2011.32.6.1921

Reference yield: 92.0%

(E)-2,4,6-trinitrobenzaldehyde O-pivaloyloxime → 1-cyano-2,4,6-trinitrobenzene (37841-25-1)

Guidance literature:

With diisobutylamine; In acetonitrile; at 20 ℃; for 10h;

DOI:10.1134/S0023158411030165

upstream raw materials:

2,4,6-trinitrobenzaldehyde

trimethylsilyl cyanide

picryl fluoride

β-fluoro-β,β,2,4,6-pentanitrophenetole

Downstream raw materials:

1-cyano-2,4,6-tris(methoxycarbonylmethylthio)benzene

2-benzylthio-1-cyano-4,6-dinitrobenzene

ethyl 3-amino-4,6-dinitrobenzo[b]thiophene-2-carboxylate

Refernces

• 1、 Pyun, Sang Yong,Paik, Kyu Cheol,Han, Man So,Cho, Bong Rae. "Elimination reactions of (E)-2,4,6-trinitrobenzaldehyde O-benzoyloximes promoted by R2NH/R2NH2+ in 70 mol% MeCN (aq). Effects of the β-aryl group and leaving group on nitrile-forming transition states". supporting information. p. 871 - 876. Retrieved 2016/06/14.
• 2、 Cruz, Hugo,Gallardo, Iluminada,Guirado, Gonzalo. "Electrochemically promoted nucleophilic aromatic substitution in room temperature ionic liquids - An environmentally benign way to functionalize nitroaromatic compounds". experimental part. p. 2531 - 2542. Retrieved 2011/10/19.