1-Tert-butyl-2,4-dinitrobenzene

Base Information

• Chemical Name: 1-Tert-butyl-2,4-dinitrobenzene
• CAS No.: 4160-54-7
• Molecular Formula: C10H12N2O4
• Molecular Weight: 224.216
• Hs Code.: 2904209090
• NSC Number: 43037
• DSSTox Substance ID: DTXSID30285863
• Wikidata: Q82021393
• Mol file: 4160-54-7.mol

Synonyms:1-tert-butyl-2,4-dinitrobenzene;4160-54-7;NSC43037;1-(tert-butyl)-2,4-dinitrobenzene;2,4-dinitro-t-butylbenzene;SCHEMBL446475;1,3-dinitro-4-tert-butylbenzene;DTXSID30285863;1-tert-butyl-2,4-dinitro-benzene;NSC-43037;STL433269;AKOS016347763;FT-0755939;AC-907/25005053

Chemical Property of 1-Tert-butyl-2,4-dinitrobenzene

Chemical Property:

• Vapor Pressure: 0.000411mmHg at 25°C
• Refractive Index: 1.555
• Boiling Point: 326.4 °C at 760 mmHg
• Flash Point: 146.4 °C
• PSA: 91.64000
• Density: 1.246 g/cm³
• LogP: 3.84690
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 224.07970687
• Heavy Atom Count: 16
• Complexity: 287

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Tert-butyl-2,4-dinitrobenzene

There total 6 articles about 1-Tert-butyl-2,4-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: 95.0%

tert-butylbenzene (253185-03-4,253185-04-5) → 1-tert-butyl-2,4-dinitrobenzene (4160-54-7)

Guidance literature:

With sulfuric acid; nitric acid; at 0 - 25 ℃; for 3.33333h;

DOI:10.1021/jm5012808

Reference yield: 11.0%

tert-butylbenzene (253185-03-4,253185-04-5) → 1-tert-butyl-3-nitrobenzene (23132-52-7) + 1-tert-butyl-2-nitrobenzene (1886-57-3) + 4-tert-butylnitrobenzene (3282-56-2) + 1-tert-butyl-2,4-dinitrobenzene (4160-54-7)

Guidance literature:

With trinitratooxovanadium(V); In dichloromethane; for 0.05h; Ambient temperature;

DOI:10.1039/a801771i

Reference yield:

4-tert-butylnitrobenzene (3282-56-2) → 1-tert-butyl-2,4-dinitrobenzene (4160-54-7)

Guidance literature:

With nitric acid; at 60 ℃;

upstream raw materials:

tert-butylbenzene

4-tert-butylnitrobenzene

1,4-di-tert-butylbenzene

4-tert-butyl-3-nitrobenzoic acid

Downstream raw materials:

di(tert-butyl)-biphenyl

N-cyano-N'-<5-cyano-2-(1,1-dimethylethyl)phenyl>carbamimidic acid phenyl ester

N'-<5-cyano-2-(1,1-dimethylethyl)phenyl>carbamic acid phenyl ester

3-amino-4-(1,1-dimethylethyl)benzonitrile

Refernces

• 1、 Hadida, Sabine,Van Goor, Fredrick,Zhou, Jinglan,Arumugam, Vijayalaksmi,McCartney, Jason,Hazlewood, Anna,Decker, Caroline,Negulescu, Paul,Grootenhuis, Peter D. J.. "Discovery of N -(2,4-Di- tert -butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide (VX-770, Ivacaftor), a potent and orally bioavailable CFTR potentiator". . p. 9776 - 9795. Retrieved 2015/01/16.
• 2、 Sezen, Bengue,Franz, Roberto,Sames, Dalibor. "C-C bond formation via C-H bond activation: Catalytic arylation and alkenylation of alkane segments". . p. 13372 - 13373. Retrieved 2007/10/03.