1-(2-Nitrophenyl)azepane

Base Information

• Chemical Name: 1-(2-Nitrophenyl)azepane
• CAS No.: 40832-88-0
• Molecular Formula: C12H16N2O2
• Molecular Weight: 220.26800
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90369698
• Nikkaji Number: J947.181B
• Wikidata: Q82156960
• Mol file: 40832-88-0.mol

Synonyms:1-(2-nitrophenyl)azepane;40832-88-0;1-(2-NITRO-PHENYL)-AZEPANE;DTXSID90369698;1-(2-Nitrophenyl)hexahydro-1H-azepine;F1911-3530

Chemical Property of 1-(2-Nitrophenyl)azepane

Chemical Property:

• PSA: 49.06000
• LogP: 3.56340
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.121177757
• Heavy Atom Count: 16
• Complexity: 232

Purity/Quality:

99% ^*data from raw suppliers

1-(2-nitro-phenyl)-azepane 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)C2=CC=CC=C2[N+](=O)[O-]

Technology Process of 1-(2-Nitrophenyl)azepane

There total 2 articles about 1-(2-Nitrophenyl)azepane 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:

hexamethylene imine (111-49-9) + ortho-nitrofluorobenzene (1493-27-2,127723-77-7) → 1-(2-nitrophenyl)azepane (40832-88-0)

Guidance literature:

DOI:10.1002/1099-0690(200103)2001:5<987::AID-EJOC987>3.0.CO;2-B

Reference yield:

hexamethylene imine (111-49-9) + 2-Chloronitrobenzene (88-73-3) → 1-(2-nitrophenyl)azepane (40832-88-0)

Guidance literature:

With sodium carbonate; butan-1-ol;

DOI:10.1039/jr9550003275

Reference yield: 75.0%

1-(2-nitrophenyl)azepane (40832-88-0) → 7,8,9,10-tetrahydro-6H-benzo[4,5]imidazo[1,2-a]azepine (19979-46-5)

Guidance literature:

With formic acid; iodine; at 120 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c6gc00902f

upstream raw materials:

hexamethylene imine

2-Chloronitrobenzene

ortho-nitrofluorobenzene

Downstream raw materials:

2-(azepan-1-yl)aniline

1-(2-nitrophenyl)azepane-2-carbonitrile

2'-(1-azepanyl)-2-chloroacetanilide

7,8,9,10-tetrahydro-6H-benzo[4,5]imidazo[1,2-a]azepine

Refernces

• 1、 Sun, Xiang,Lv, Xiao-Hui,Ye, Lin-Miao,Hu, Yu,Chen, Yan-Yan,Zhang, Xue-Jing,Yan, Ming. "Synthesis of benzimidazoles via iridium-catalyzed acceptorless dehydrogenative coupling". supporting information. p. 7381 - 7383. Retrieved 2015/11/27.