5-Tert-butyl-2-methyl-1,3-dinitrobenzene

Base Information

• Chemical Name: 5-Tert-butyl-2-methyl-1,3-dinitrobenzene
• CAS No.: 4162-89-4
• Molecular Formula: C11H14N2O4
• Molecular Weight: 238.2399
• NSC Number: 29875
• DSSTox Substance ID: DTXSID80283117
• Nikkaji Number: J449.625F
• Wikidata: Q82017573
• Mol file: 4162-89-4.mol

Synonyms:2-methyl-1,3-dinitro-5-tert-butyl-benzene;4162-89-4;5-tert-butyl-2-methyl-1,3-dinitrobenzene;NSC29875;Oprea1_298003;SCHEMBL10385745;DTXSID80283117;NSC-29875;AKOS002783910

Chemical Property of 5-Tert-butyl-2-methyl-1,3-dinitrobenzene

Chemical Property:

• Vapor Pressure: 0.00234mmHg at 25°C
• Boiling Point: 297.8°C at 760 mmHg
• Flash Point: 119.2°C
• Density: 1.215g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 238.09535693
• Heavy Atom Count: 17
• Complexity: 289

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]

Technology Process of 5-Tert-butyl-2-methyl-1,3-dinitrobenzene

There total 4 articles about 5-Tert-butyl-2-methyl-1,3-dinitrobenzene 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: 80.0%

4-tert-butyltoluene (98-51-1) → 4-(tert-butyl)-2,6-dinitrotoluene (4162-89-4)

Guidance literature:

With sulfuric acid; nitric acid; at 5 - 12 ℃; for 15h;

DOI:10.1021/acs.joc.9b01737

Reference yield:

→ 4-(tert-butyl)-2,6-dinitrotoluene (4162-89-4)

Guidance literature:

With nitric acid; at 0 ℃;

Reference yield:

→ 4-(tert-butyl)-2,6-dinitrotoluene (4162-89-4)

Guidance literature:

With sulfuric acid; nitric acid;

upstream raw materials:

4-tert-butyltoluene

sulfuric acid

nitric acid

Downstream raw materials:

2,6-diamino-4-t-butyltoluene

5-(tert-butyl)-2-methyl-3-nitroaniline

2,6-dibromotoluene

2,6-diacetamido-4-t-butyltoluene