6-nitro-3,4-dihydro-2H-1,5-benzodioxepine

Base Information

• Chemical Name: 6-nitro-3,4-dihydro-2H-1,5-benzodioxepine
• CAS No.: 115464-84-1
• Molecular Formula: C9H9NO4
• Molecular Weight: 195.175
• DSSTox Substance ID: DTXSID501275714
• Nikkaji Number: J406.146B

Synonyms:115464-84-1;DTXSID501275714;3,4-Dihydro-6-nitro-2H-1,5-benzodioxepin

Chemical Property of 6-nitro-3,4-dihydro-2H-1,5-benzodioxepine

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=CC=CC(=C2OC1)[N+](=O)[O-]

Technology Process of 6-nitro-3,4-dihydro-2H-1,5-benzodioxepine

There total 2 articles about 6-nitro-3,4-dihydro-2H-1,5-benzodioxepine 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:

3-nitrobenzene-1,2-diol (6665-98-1) + 1,3-dibromo-propane (109-64-8) → 6-nitro-3,4-dihydro-2H-benzo<1,4>dioxepin (115464-84-1)

Guidance literature:

With tetrabutylammomium bromide; potassium carbonate; In toluene; at 80 ℃; for 24h; Yield given;

DOI:10.1021/jm00118a011

Reference yield:

3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4) → 3,4-dihydro-7-nitro-2H-1,5-benzodioxepine (78288-94-5) + 6-nitro-3,4-dihydro-2H-benzo<1,4>dioxepin (115464-84-1)

Guidance literature:

With nitric acid; at 20 - 30 ℃; for 1h; Yield given. Yields of byproduct given;

Reference yield:

6-nitro-3,4-dihydro-2H-benzo<1,4>dioxepin (115464-84-1) → 1-(5-phenylpyrrol-2-yl)methyl-4-(2H-3,4-dihydrobenzo-1,5-dioxepin-6-yl)piperazine (114518-11-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 89 percent / H₂, 12 N HCl / 10percent Pd/C / ethanol / 1.5 h / 20 °C / 760 Torr

2: 51 percent / 2.) HCl / chlorobenzene / 60 h / Heating

3: 55 percent / ethanol; H₂O / 4 h / Heating

With hydrogenchloride; hydrogen; palladium on activated charcoal; In ethanol; water; chlorobenzene;

DOI:10.1021/jm00118a011

upstream raw materials:

3,4-dihydro-2H-benzo[b][1,4]dioxepine

3-nitrobenzene-1,2-diol

1,3-dibromo-propane

Downstream raw materials:

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine dihydrochloride

1-(5-phenylpyrrol-2-yl)methyl-4-(2H-3,4-dihydrobenzo-1,5-dioxepin-6-yl)piperazine

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