1-(4-Nitrophenyl)azepane

Base Information

• Chemical Name: 1-(4-Nitrophenyl)azepane
• CAS No.: 13663-23-5
• Molecular Formula: C12H16N2O2
• Molecular Weight: 220.271
• Hs Code.: 2933990090
• European Community (EC) Number: 237-144-0
• DSSTox Substance ID: DTXSID9065574
• Nikkaji Number: J277.972B
• Wikidata: Q81992281
• Mol file: 13663-23-5.mol

Synonyms:1-(4-nitrophenyl)azepane;13663-23-5;1H-Azepine, hexahydro-1-(4-nitrophenyl)-;Hexahydro-1-(4-nitrophenyl)-1H-azepine;EINECS 237-144-0;N-(4'-Nitrophenyl)hexamethylenimine;1-(4-nitro-phenyl)-azepane;Oprea1_332851;SCHEMBL85552;DTXSID9065574;MFCD00156364;STK895690;AKOS001637089;1-(4-Nitrophenyl)hexahydro-1H-azepine;CS-0215325;EN300-233434;9Y-0803

Chemical Property of 1-(4-Nitrophenyl)azepane

Chemical Property:

• Vapor Pressure: 6.76E-06mmHg at 25°C
• Boiling Point: 377.4°C at 760 mmHg
• Flash Point: 182.1°C
• PSA: 49.06000
• Density: 1.151g/cm³
• LogP: 3.56340
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.121177757
• Heavy Atom Count: 16
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

1-(4-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=C(C=C2)[N+](=O)[O-]

Technology Process of 1-(4-Nitrophenyl)azepane

There total 4 articles about 1-(4-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: 97.0%

hexamethylene imine (111-49-9) + 4-Fluoronitrobenzene (350-46-9,178603-76-4) → 1-(4-Nitrophenyl)-perhydroazepin (13663-23-5)

Guidance literature:

With potassium carbonate; In acetonitrile; at 70 ℃; for 3h;

Reference yield: 16.0%

2-azepan-1-yl-5-nitro-benzoic acid (55259-21-7) → 1-(4-Nitrophenyl)-perhydroazepin (13663-23-5) + 3-Nitro-perhydro-azepino<1,2-b>benz-1,3-oxazin-5-on (81215-37-4)

Guidance literature:

With edetate disodium; mercury(II) oxide; In water; dimethyl sulfoxide; at 100 ℃; for 1h;

DOI:10.1002/ardp.19823150204

Reference yield:

hexamethylene imine (111-49-9) + 4-chlorobenzonitrile (100-00-5) → 1-(4-Nitrophenyl)-perhydroazepin (13663-23-5)

Guidance literature:

at 130 ℃;

upstream raw materials:

hexamethylene imine

4-chlorobenzonitrile

2-azepan-1-yl-5-nitro-benzoic acid

4-Fluoronitrobenzene

Downstream raw materials:

N-(4-azepan-1-ylphenyl)-N-[(7-cyano-2-napthyl)methyl]methanesulfonamide

7-({[(4-azepan-1-yl)phenyl]amino}methyl)-1,4-diazepane-1-carboxylate

4-(azepan-1-yl)aniline

N-(4-nitrophenyl)caprolactam

Refernces

• 1、 -. "PROLINE DERIVATIVES". Page/Page column 43. . Retrieved 2008/06/13.
• 2、 -. "CARBONYL COMPOUNDS". Page/Page column 114. . Retrieved 2008/06/13.