Hexanitrobenzene

Base Information

• Chemical Name: Hexanitrobenzene
• CAS No.: 13232-74-1
• Molecular Formula: C₆N₆O₁₂
• Molecular Weight: 348.099
• DSSTox Substance ID: DTXSID90893766
• Nikkaji Number: J754.513D
• Wikipedia: Hexanitrobenzene
• Wikidata: Q2722912
• Mol file: 13232-74-1.mol

Synonyms:Hexanitrobenzene;1,2,3,4,5,6-hexanitrobenzene;13232-74-1;Benzene, hexanitro-;SCHEMBL1194020;DTXSID90893766;BVKZIAODKDJPLW-UHFFFAOYSA-N;1,2,3,4,5,6-Hexanitro-benzene;Q2722912

Chemical Property of Hexanitrobenzene

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 254°C
• Refractive Index: 1.7520 (estimate)
• Boiling Point: 591.541°C at 760 mmHg
• Flash Point: 316.093°C
• PSA: 274.92000
• Density: 2.169g/cm³
• LogP: 4.27500
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 347.95741946
• Heavy Atom Count: 24
• Complexity: 449

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): 3
• Hazard Codes: 3

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Hexanitrobenzene

There total 2 articles about Hexanitrobenzene 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: 90.0%

2,3,4,5,6-pentanitroaniline 1,2-dichloroethane (21985-87-5) → hexanitrobenzene (13232-74-1)

Guidance literature:

With trifluorormethanesulfonic acid; dihydrogen peroxide; for 19h; Ambient temperature;

DOI:10.1021/jo01300a015

Reference yield:

→ hexanitrobenzene (13232-74-1)

Guidance literature:

Pentanitroanilin (2), 98percentH2O2, rauchende H2SO4;

DOI:10.1021/jo01321a041

Reference yield: 100.0%

hexanitrobenzene (13232-74-1) → pentanitrochlorobenzene (92367-01-6)

Guidance literature:

With hydrogenchloride; In benzene; at 25 ℃; for 0.5h;

DOI:10.1021/jo00198a001

upstream raw materials:

2,3,4,5,6-pentanitroaniline 1,2-dichloroethane

Downstream raw materials:

trinitrophloroglucinol

pentanitrochlorobenzene

pentanitrobromobenzene

pentanitroiodobenzene

Refernces

• 1、 Atkins, Ronald L.,Hollins, Richard A.,Wilson, William S.. "Synthesis of Polynitro Compounds. Hexasubstituted Benzenes". . p. 3261 - 3266. Retrieved 2007/10/02.
• 2、 Nielsen, Arnold T.,Atkins, Ronald L.,Norris, William P.,Coon, Clifford L.,Sitzmann, Michael E.. "Synthesis of Polynitro Compounds. Peroxydisulfuric Acid Oxidation of Polynitroarylamines to Polynitro Aromatics.". . p. 2341 - 2347. Retrieved 2007/10/02.