1,2,3,4,5-Pentanitrobenzene

Base Information

• Chemical Name: 1,2,3,4,5-Pentanitrobenzene
• CAS No.: 68630-38-6
• Molecular Formula: C6HN5O10
• Molecular Weight: 303.101
• DSSTox Substance ID: DTXSID00500151
• Nikkaji Number: J2.992.210A
• Mol file: 68630-38-6.mol

Synonyms:1,2,3,4,5-Pentanitrobenzene;pentanitrobenzene;68630-38-6;SCHEMBL17875233;DTXSID00500151

Chemical Property of 1,2,3,4,5-Pentanitrobenzene

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 302.97234125
• Heavy Atom Count: 21
• Complexity: 455

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1,2,3,4,5-Pentanitrobenzene

There total 3 articles about 1,2,3,4,5-Pentanitrobenzene 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: 85.0%

2,3,4,6-tetranitroaniline (3698-54-2) → pentanitrobenzene (68630-38-6)

Guidance literature:

With sulfuric acid; dihydrogen peroxide;

DOI:10.1021/jo01300a015

Reference yield:

3-nitro-aniline (99-09-2) → pentanitrobenzene (68630-38-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; nitric acid; sulfur trioxide / 45 h / 20 °C

2: sulfuric acid; sulfur trioxide; dihydrogen peroxide / 25 h / 0 - 30 °C

With sulfuric acid; sulfur trioxide; dihydrogen peroxide; nitric acid;

DOI:10.1002/zaac.201800471

Reference yield:

→ pentanitrobenzene (68630-38-6)

Guidance literature:

2,3,4,6-Tetranitroanilin, 98percentH2O2, rauchende H2SO4;

DOI:10.1021/jo01321a041

upstream raw materials:

2,3,4,6-tetranitroaniline

3-nitro-aniline

Downstream raw materials:

styphnic acid

picryl bromide

2,4,6-trinitrochlorobenzene

1,3,5-trinitrobenzene