4-(2,4,6-Trinitrophenoxy)butan-1-OL

Base Information

• Chemical Name: 4-(2,4,6-Trinitrophenoxy)butan-1-OL
• CAS No.: 63018-29-1
• Molecular Formula: C₁₀H₁₁N₃O₈
• Molecular Weight: 301.213
• DSSTox Substance ID: DTXSID90550105
• Wikidata: Q82429322

Synonyms:4-(2,4,6-TRINITROPHENOXY)BUTAN-1-OL;63018-29-1;DTXSID90550105

Chemical Property of 4-(2,4,6-Trinitrophenoxy)butan-1-OL

Chemical Property:

• Melting Point: 49-50 °C
• Boiling Point: 506.3±50.0 °C(Predicted)
• PSA: 166.92000
• Density: 1.536±0.06 g/cm3(Predicted)
• LogP: 3.13210
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 301.05461432
• Heavy Atom Count: 21
• Complexity: 363

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(2,4,6-Trinitrophenoxy)butan-1-OL

There total 2 articles about 4-(2,4,6-Trinitrophenoxy)butan-1-OL 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: 66.0%

2,4,6-trinitrochlorobenzene (88-88-0) + Monosodium salt of 1,4-butanediol (5536-05-0,42271-23-8,59571-04-9,83560-32-1) → 1-(δ-hydroxybutoxy)-2,4,6-trinitrobenzene (63018-29-1)

Guidance literature:

In 1,4-dioxane; for 1h; Ambient temperature;

Reference yield:

C10H12N3O9(1-)*Na(1+) → 1-(δ-hydroxybutoxy)-2,4,6-trinitrobenzene (63018-29-1)

Guidance literature:

With sodium hydroxide; at 25 ℃; Equilibrium constant;

DOI:10.1021/jo00441a014

Reference yield: 75.0%

1-(δ-hydroxybutoxy)-2,4,6-trinitrobenzene (63018-29-1) + sodium methylate (124-41-4) → C11H14N3O9(1-)*Na(1+) (107047-05-2)

Guidance literature:

In benzene; for 0.25h;

upstream raw materials:

2,4,6-trinitrochlorobenzene

Monosodium salt of 1,4-butanediol

Downstream raw materials:

C₁₁H₁₄N₃O₉^(1-)*Na⁽¹⁺⁾

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