2,6-Di-tert-butyl-4-nitrophenol

Base Information

• Chemical Name: 2,6-Di-tert-butyl-4-nitrophenol
• CAS No.: 728-40-5
• Molecular Formula: C14H21 N O3
• Molecular Weight: 251.326
• NSC Number: 81682
• UNII: R4V8VYQ7XL
• DSSTox Substance ID: DTXSID4021559
• Nikkaji Number: J6.951E
• Wikidata: Q63441408
• ChEMBL ID: CHEMBL224869
• Mol file: 728-40-5.mol

Synonyms:2,6-di-tert-butyl-4-nitrophenol;DBNP cpd

Chemical Property of 2,6-Di-tert-butyl-4-nitrophenol

Chemical Property:

• Vapor Pressure: 0.000423mmHg at 25°C
• Melting Point: 154-156℃
• Refractive Index: 1.5774 (estimate)
• Boiling Point: 307℃
• PKA: 7.17±0.40(Predicted)
• Flash Point: 118℃
• PSA: 66.05000
• Density: 1.078
• LogP: 4.41860
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 251.15214353
• Heavy Atom Count: 18
• Complexity: 285

Purity/Quality:

99% ^*data from raw suppliers

2,6-Di-tert-butyl-4-nitrophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+](=O)[O-]

Technology Process of 2,6-Di-tert-butyl-4-nitrophenol

There total 20 articles about 2,6-Di-tert-butyl-4-nitrophenol 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: 94.0%

2,6-di-tert-butyl-anisole (1516-95-6) → 4-nitro-2,6-di-tert-butylphenol (728-40-5)

Guidance literature:

With sodium nitrite; In acetic acid;

DOI:10.1007/BF00963511

Reference yield: 94.0%

(2,6-Di-tert-butyl-phenyl)-methanol → 4-nitro-2,6-di-tert-butylphenol (728-40-5)

Guidance literature:

With sodium nitrite; In acetic acid;

DOI:10.1007/BF00963511

Reference yield: 94.0%

(2,6-Di-tert-butyl-phenyl)-dimethyl-amine → 4-nitro-2,6-di-tert-butylphenol (728-40-5)

Guidance literature:

With sodium nitrite; In acetic acid;

DOI:10.1007/BF00963511

upstream raw materials:

2,6-di-tert-butylphenol

Difluoroacetic acid

2,6-Di-tert-butyl-4-nitro-phenol anion

dichloro-acetic acid

Downstream raw materials:

C₂₄H₃₉NO₃

C₂₀H₃₃NO₄

4-(isopropyl-aci-nitro)-2,6-di-t-butylcyclohexa-2,5-dienone

C₂₂H₃₇NO₃

Refernces

• 1、 -. "Phenolic amine compound and preparation method and application thereof". Paragraph 0099-0102; 0119-0122; 0139-0142. . Retrieved 2020/07/21.
• 2、 Ji, Li,Qian, Chao,Liu, Mei-Xin,Chen, Xin-Zhi. "Highly efficient nitration of phenolic compounds using some nitrates and oxalic acid under solvent-free conditions". scheme or table. p. 101 - 103. Retrieved 2011/07/29.