4-tert-Butyl-2,6-dinitrophenol

Base Information

• Chemical Name: 4-tert-Butyl-2,6-dinitrophenol
• CAS No.: 4097-49-8
• Molecular Formula: C10H12N2O5
• Molecular Weight: 240.216
• Hs Code.: 29089990
• European Community (EC) Number: 223-856-9
• NSC Number: 21491
• UNII: M5S512RL03
• DSSTox Substance ID: DTXSID50193971
• Nikkaji Number: J113.305E
• Mol file: 4097-49-8.mol

Synonyms:4-tert-Butyl-2,6-dinitrophenol;4097-49-8;2,6-Dinitro-4-tert-butylphenol;4-(TERT-BUTYL)-2,6-DINITROPHENOL;Phenol, 4-(1,1-dimethylethyl)-2,6-dinitro-;M5S512RL03;2,6-Dinitro-p-(tert-butyl)phenol;EINECS 223-856-9;NSC-21491;Phenol, 4-tert-butyl-2,6-dinitro-;AI3-19044;NSC21491;SCHEMBL690829;UNII-M5S512RL03;2,6-dinitro-4-t-butylphenol;4-t-butyl-2,6-dinitrophenol;2,6-dinitro-4-t-butyl-phenol;SCHEMBL15851029;2, 6-dinitro-4-t-butyl-phenol;DTXSID50193971;4-tert-butyl-2,6-dinitro-phenol;4-tert.-butyl-2,6-dinitrophenol;MFCD00051969;NSC 21491;AKOS004120167;Phenol,1-dimethylethyl)-2,6-dinitro-;AC-20482;BS-42267;B1803;CS-0327412;FT-0619483;F19640;A825373;W-106326

Chemical Property of 4-tert-Butyl-2,6-dinitrophenol

Chemical Property:

• Vapor Pressure: 0.00339mmHg at 25°C
• Melting Point: 93-96 °C
• Refractive Index: 1.583
• Boiling Point: 273.6 °C at 760 mmHg
• Flash Point: 109.3 °C
• PSA: 111.87000
• Density: 1.348 g/cm³
• LogP: 3.55250
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 240.07462149
• Heavy Atom Count: 17
• Complexity: 290

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-tert-Butyl-2,6-dinitrophenol ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-tert-Butyl-2,6-dinitrophenol

There total 7 articles about 4-tert-Butyl-2,6-dinitrophenol 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: 82.0%

para-tert-butylphenol (98-54-4) → 4-tert-butyl-2,6-dinitrophenol (4097-49-8)

Guidance literature:

With nitric acid; acetic acid; at 20 - 40 ℃; for 1.25h;

Reference yield: 57.0%

para-tert-butylphenol (98-54-4) → 4-tert-butyl-2-nitrophenol (3279-07-0) + 4-tert-butyl-2,6-dinitrophenol (4097-49-8)

Guidance literature:

With Montmorillonite KSF; nitric acid; hafnium oxychloride; In tetrahydrofuran; at 20 ℃; for 16h;

DOI:10.1002/ejoc.200400921

Reference yield:

2-tert-Butylphenol (88-18-6) → 4-tert-butyl-2,6-dinitrophenol (4097-49-8)

Guidance literature:

With sulfuric acid; at 60 - 70 ℃; Eintragen des Reaktionsgemisches in Wasser und anschliessendes Erwaermen mit Salpetersaeure auf 70-80grad;

DOI:10.1021/ja01174a018

upstream raw materials:

para-tert-butylphenol

2-tert-Butylphenol

sulfuric acid

nitric acid

Downstream raw materials:

Amchem 70-25

Refernces

• 1、 -. "Preparation method of 4-(tert-butyl)-1-phenyl-imidazo[4,5,1-kl] phenoxazine". Paragraph 0038; 0044; 0045. . Retrieved 2018/04/28.
• 2、 -. "7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases". Page/Page column 58. . Retrieved 2011/11/12.