1-(2-Methyl-2-nitropropyl)-4-nitrobenzene

Base Information

• Chemical Name: 1-(2-Methyl-2-nitropropyl)-4-nitrobenzene
• CAS No.: 5440-67-5
• Molecular Formula: C10H12 N2 O4
• Molecular Weight: 224.216
• Hs Code.: 2904209090
• NSC Number: 126456,20701
• DSSTox Substance ID: DTXSID80281193
• Nikkaji Number: J1.108.552K
• Wikidata: Q82014998
• Mol file: 5440-67-5.mol

Synonyms:1-(2-methyl-2-nitropropyl)-4-nitrobenzene;5440-67-5;1-(2-METHYL-2-NITRO-PROPYL)-4-NITRO-BENZENE;NSC20701;SCHEMBL97944;DTXSID80281193;RYQDSPKQTUQTND-UHFFFAOYSA-N;NSC-20701;NSC126456;AKOS024332420;NSC-126456;2-(4-nitrophenyl)-1,1-dimethyl-1-nitroethane

Chemical Property of 1-(2-Methyl-2-nitropropyl)-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 8.76E-06mmHg at 25°C
• Boiling Point: 373.8°C at 760 mmHg
• Flash Point: 180.2°C
• PSA: 91.64000
• Density: 1.246g/cm³
• LogP: 3.23900
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.07970687
• Heavy Atom Count: 16
• Complexity: 272

Purity/Quality:

2-Nitro-2-(4-nitrobenzyl)propane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(2-Methyl-2-nitropropyl)-4-nitrobenzene

There total 15 articles about 1-(2-Methyl-2-nitropropyl)-4-nitrobenzene 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: 95.0%

lithium 2-nitropropane (3958-63-2) + 4-nitrobenzyl chloride (100-14-1) → 2-(4-nitrobenzyl)-2-nitropropane (5440-67-5)

Guidance literature:

In N,N-dimethyl-formamide; at -16 ℃; for 35h;

DOI:10.1016/S0040-4039(99)00790-X

Reference yield: 85.0%

2-nitropropane (79-46-9) + 4-nitrobenzyl chloride (100-14-1) → 2-(4-nitrobenzyl)-2-nitropropane (5440-67-5) + 2-methyl-2-nitro-1-(4-nitrophenyl)propan-1-ol (39220-93-4)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran;

DOI:10.1016/j.tetlet.2005.05.021

Reference yield: 74.0%

2-nitropropane (79-46-9) + 4-nitrobenzyl chloride (100-14-1) → 2-(4-nitrobenzyl)-2-nitropropane (5440-67-5)

Guidance literature:

With ethanol; sodium; for 12h; Heating;

upstream raw materials:

2-nitropropane

sodium ethanolate

4-nitrobenzyl chloride

methyl 4-nitrobenzylsulfone

Downstream raw materials:

β,β-dimethyl-p-nitrostyrene

1-(p-aminophenyl)-2-methyl-2-propylamine dihydrochloride

4-(2-Methyl-propenyl)-phenylamine

4-(2-methyl-2-nitropropyl)aniline