Benzene, 1-nitro-4-(2-nitroethyl)-

Base Information

• Chemical Name: Benzene, 1-nitro-4-(2-nitroethyl)-
• CAS No.: 21473-45-0
• Molecular Formula: C8H8N2O4
• Molecular Weight: 196.163
• Hs Code.: 2904209090
• DSSTox Substance ID: DTXSID90466116
• Nikkaji Number: J2.096.748J
• Wikidata: Q82292593
• Mol file: 21473-45-0.mol

Synonyms:1-nitro-4-(2-nitroethyl)benzene;21473-45-0;Benzene, 1-nitro-4-(2-nitroethyl)-;2,4-dinitroethylbenzene;SCHEMBL188308;DTXSID90466116;MFCD00466428;AKOS006275258;SY266529

Chemical Property of Benzene, 1-nitro-4-(2-nitroethyl)-

Chemical Property:

• Melting Point: 98-99 °C(Solv: ethanol (64-17-5))
• Boiling Point: 372.1±25.0 °C(Predicted)
• PSA: 91.64000
• Density: 1.335±0.06 g/cm3(Predicted)
• LogP: 2.46040
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.04840674
• Heavy Atom Count: 14
• Complexity: 212

Purity/Quality:

1-Nitro-4-(2-nitroethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC[N+](=O)[O-])[N+](=O)[O-]

Technology Process of Benzene, 1-nitro-4-(2-nitroethyl)-

There total 14 articles about Benzene, 1-nitro-4-(2-nitroethyl)- 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: 99.0%

1-nitro-4-(2-nitrovinyl)benzene (3156-41-0) → 1-nitro-4-(2-nitroethyl)benzene (21473-45-0)

Guidance literature:

With acetic acid; In N,N-dimethyl-formamide; at 150 ℃; for 0.333333h; chemoselective reaction; Microwave irradiation;

DOI:10.1002/adsc.201000093

Reference yield: 91.0%

4,β-Dinitro-styrol (3156-41-0,5576-98-7) → 1-nitro-4-(2-nitroethyl)benzene (21473-45-0)

Guidance literature:

With PBI; In butan-1-ol; for 1h; Heating;

DOI:10.1246/bcsj.60.737

Reference yield: 86.0%

1-(4-nitrophenyl)-2-nitroethanol (18731-47-0) → 1-nitro-4-(2-nitroethyl)benzene (21473-45-0)

Guidance literature:

With tri-n-butyl-tin hydride; In water; at 80 ℃; for 0.1h; Microwave irradiation; Green chemistry;

DOI:10.1080/00397911.2014.926373

upstream raw materials:

2-nitro-2-(4-nitro-benzyl)-indan-1,3-dione

1-nitro-4-(2-nitrovinyl)benzene

1-nitro-4-[(E)-2-nitroeth-1-enyl]benzene

4,β-Dinitro-styrol

Downstream raw materials:

4-(2-nitroethyl)benzenamine

p-Aminophenethylamine

2-nitro-3-(4-nitrophenyl)propan-1-ol

3-(4-nitrobenzyl)isoxazole-4-carbaldehyde