1-Nitrodibenzofuran

Base Information

• Chemical Name: 1-Nitrodibenzofuran
• CAS No.: 87812-99-5
• Molecular Formula: C₁₂H₇NO₃
• Molecular Weight: 213.192
• DSSTox Substance ID: DTXSID30236653
• Nikkaji Number: J344.820G
• Wikidata: Q83118642
• Mol file: 87812-99-5.mol

Synonyms:1-Nitrodibenzofuran;87812-99-5;1-nitrodibenzo[b,d]furan;Dibenzofuran, 1-nitro-;CCRIS 5085;nitrodibenzofuran;SCHEMBL580015;DTXSID30236653;AMKYSWHDHALJOT-UHFFFAOYSA-N;AKOS015906418

Chemical Property of 1-Nitrodibenzofuran

Chemical Property:

• Vapor Pressure: 1.26E-05mmHg at 25°C
• Boiling Point: 379.6°C at 760 mmHg
• Flash Point: 183.4°C
• PSA: 58.96000
• Density: 1.399g/cm³
• LogP: 4.01740
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 213.042593085
• Heavy Atom Count: 16
• Complexity: 289

Purity/Quality:

99% ^*data from raw suppliers

1-NITRODIBENZOFURAN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=C(C=CC=C3O2)[N+](=O)[O-]

Technology Process of 1-Nitrodibenzofuran

There total 18 articles about 1-Nitrodibenzofuran 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: 98.0%

2',6'-dinitrobiphenyl-2-ol (87812-98-4) → 1-nitrodibenzofuran (87812-99-5)

Guidance literature:

With sodium hydride; In N,N,N,N,N,N-hexamethylphosphoric triamide; for 2.5h; Ambient temperature;

Reference yield: 80.0%

dibenzofuran (132-64-9,214827-48-2) → 3-nitrodibenzofuran (5410-97-9) + 2-nitrodibenzofuran (20927-95-1) + 4-nitrodibenzo[b,d]furan (86607-81-0) + 1-nitrodibenzofuran (87812-99-5)

Guidance literature:

With tetranitromethane; In trifluoroacetic acid; at 0 ℃; for 10h; Product distribution; Mechanism; Irradiation; -45 deg. C, also in dark; regioselectivity studied;

DOI:10.1246/cl.1988.1285

Reference yield: 76.0%

meta-dinitrobenzene (99-65-0) + 2-Iodophenol (533-58-4) → 1-nitrodibenzofuran (87812-99-5)

Guidance literature:

With pyridine; copper(l) iodide; potassium tert-butylate; In toluene; at 110 - 115 ℃; for 5h; Inert atmosphere;

upstream raw materials:

dibenzofuran

meta-dinitrobenzene

2-Iodophenol

4-Methylbenzyl chloride

Downstream raw materials:

1-(2,4-diisopropyldibenzo[b,d]furan-1-yl)-2-phenyl-1H-imidazole

1-aminodibenzofuran

Refernces

• 1、 -. "Preparation method of 1-iododibenzofuran". Paragraph 0022-0024; 0027-0029. . Retrieved 2019/08/03.
• 2、 -. "PHOSPHORESCENT EMITTERS". . . Retrieved 2011/09/16.