1,4-Dinitrocyclooctatetraene

Base Information

• Chemical Name: 1,4-Dinitrocyclooctatetraene
• CAS No.: 54755-18-9
• Molecular Formula: C8H6 N2 O4
• Molecular Weight: 194.147
• Hs Code.: 2904209090
• Mol file: 54755-18-9.mol

Synonyms:1,4-Dinitrocyclooctatetraene;54755-18-9;1,6-dinitrocyclooctatetraene

Chemical Property of 1,4-Dinitrocyclooctatetraene

Chemical Property:

• Vapor Pressure: 0.000545mmHg at 25°C
• Boiling Point: 321.9°C at 760 mmHg
• Flash Point: 158.2°C
• PSA: 91.64000
• Density: 1.38g/cm³
• LogP: 2.48000
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 194.03275668
• Heavy Atom Count: 14
• Complexity: 341

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• Isomeric SMILES: C\1=C\C(=C/C=C(\C=C1)/[N+](=O)[O-])\[N+](=O)[O-]

Technology Process of 1,4-Dinitrocyclooctatetraene

There total 6 articles about 1,4-Dinitrocyclooctatetraene 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: 83.0%

2,4-dinitrobenzenesulfenyl chloride (528-76-7) → bis(2,4-dinitrophenyl) disulphide (2217-55-2) + 1,6-Dinitrocycloocta-1,3,5,7-tetraene (54755-18-9)

Guidance literature:

With disodium salt of the dianion of 1,4-dinitrocyclooctatetraene; In tetrahydrofuran; at -60 - -50 ℃; for 0.15h;

DOI:10.1007/BF00953361

Reference yield: 83.0%

2,4-dinitrobenzenesulfenyl chloride (528-76-7) + disodium salt of the dianion of 1,4-dinitrocyclooctatetraene → bis(2,4-dinitrophenyl) disulphide (2217-55-2) + 1,6-Dinitrocycloocta-1,3,5,7-tetraene (54755-18-9)

Guidance literature:

In tetrahydrofuran; at -60 - -50 ℃; for 0.15h; Product distribution;

DOI:10.1007/BF00953361

Reference yield: 43.0%

4-nitrobenzenesulfenyl chloride (937-32-6) + disodium salt of the dianion of 1,4-dinitrocyclooctatetraene → di(p-nitrophenyl) disulfide (100-32-3) + 1,6-Dinitrocycloocta-1,3,5,7-tetraene (54755-18-9)

Guidance literature:

In tetrahydrofuran; at -5 - 0 ℃; for 3h; Product distribution;

DOI:10.1007/BF00953361

upstream raw materials:

2,4-dinitrobenzenesulfenyl chloride

2-nitrobenzenesulfenyl chloride

4-nitrobenzenesulfenyl chloride

Downstream raw materials:

1-Nitro-6-(4-thiocyanatobenzeneazo)cycloocta-1,3,5,7-tetraene

((1E,3E,5Z,7Z)-4-Nitro-cyclooctatetraenyl)-(4-thiocyanato-phenyl)-diazene

C₂₂H₁₄N₆S₂

Dimethyl-[4-((1E,3E,5Z,7Z)-4-nitro-cyclooctatetraenylazo)-phenyl]-amine

Refernces

First examples of arylazo derivatives of cyclooctatetraene

10.1039/a604933h

The research investigates the synthesis of the first cyclooctatetraene arylazo derivatives. The study explores the reactions of disodium and dipotassium derivatives of 1,6-dinitrocyclooctatetraene with benzenediazo compounds in tetrahydrofuran (THF) to produce bis(azo)- or nitro(azo)-cyclooctatetraenes. The structures of these azo compounds were established through conventional methods and confirmed by X-ray crystallography. The research also examines the impact of different solvents, such as dimethyl sulfoxide (DMSO), on the reaction outcomes, noting that electron-transfer products predominate when DMSO is used instead of THF. The study aims to verify the predicted reactivity differences between planar and non-planar forms of the di(Na/K) derivatives of 1,6-dinitrocyclooctatetraene and to obtain new arylazo derivatives through azo coupling.

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