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

Base Information

• Chemical Name: 7-nitro-3,4-dihydro-2H-1,5-benzodioxepine
• CAS No.: 78288-94-5
• Molecular Formula: C₉H₉NO₄
• Molecular Weight: 195.175
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID60410500
• Nikkaji Number: J406.147K
• Mol file: 78288-94-5.mol

Synonyms:7-nitro-3,4-dihydro-2H-1,5-benzodioxepine;78288-94-5;7-Nitro-3,4-dihydro-2H-benzo[b][1,4]dioxepine;MFCD00508323;2H-1,5-Benzodioxepin, 3,4-dihydro-7-nitro-;Oprea1_568174;SCHEMBL10845095;DTXSID60410500;AKOS003592435;AS-31558;SY003810;FT-0651338;EN300-157833;Z1198154024;7-Nitro-3 pound not4-dihydro-2H-1 pound not5-benzodioxepine

Chemical Property of 7-nitro-3,4-dihydro-2H-1,5-benzodioxepine

Chemical Property:

• Vapor Pressure: 0.00102mmHg at 25°C
• Refractive Index: 1.564
• Boiling Point: 311.7 °C at 760 mmHg
• Flash Point: 150.3 °C
• PSA: 64.28000
• Density: 1.319 g/cm³
• LogP: 2.27930
• XLogP3: 1.7
• 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:

98%min ^*data from raw suppliers

7-Nitro-3,4-dihydro-2H-1,5-benzodioxepine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(C=C(C=C2)[N+](=O)[O-])OC1

Technology Process of 7-nitro-3,4-dihydro-2H-1,5-benzodioxepine

There total 5 articles about 7-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: 88.0%

3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4) → 3,4-dihydro-7-nitro-2H-1,5-benzodioxepine (78288-94-5)

Guidance literature:

With nitric acid; acetic acid; In chloroform; at 0 - 20 ℃; for 24h;

Reference yield: 76.0%

1,2-dihydroxy-4-nitrobenzene (3316-09-4) + 1,3-dibromo-propane (109-64-8) → 3,4-dihydro-7-nitro-2H-1,5-benzodioxepine (78288-94-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 110 ℃; for 4h;

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;

upstream raw materials:

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

1,2-dihydroxy-4-nitrobenzene

1,3-dibromo-propane

Downstream raw materials:

3,4-dihydro-7-acetamido-2H-1,5-benzodioxepin

3,4-dihydro-7-amino-2H-1,5-benzo[b][1,4]dioxepin

Refernces

• 1、 -. "BENZOFUROPYRAZOLE DERIVATIVE". Paragraph 0052. . Retrieved 2017/02/24.
• 2、 Ouerghui, Abid,Hlel, Faouzi,Meganem, Faouzi. "Synthesis and crystal structure of 3, 4-dihydro-7-acetamido-2H-1,5-benzodioxepine". . p. 125 - 130. Retrieved 2007/10/03.