Nitrocycloheptane

Base Information

• Chemical Name: Nitrocycloheptane
• CAS No.: 2562-40-5
• Molecular Formula: C7H13NO2
• Molecular Weight: 143.186
• European Community (EC) Number: 659-779-6
• DSSTox Substance ID: DTXSID001316208
• Nikkaji Number: J1.712.445E
• Mol file: 2562-40-5.mol

Synonyms:Nitrocycloheptane;1-Nitrocycloheptane;SCHEMBL1192805;LACLQAUWSKAKQJ-UHFFFAOYSA-N;DTXSID001316208;AKOS023411495;2562-40-5

Chemical Property of Nitrocycloheptane

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 143.094628657
• Heavy Atom Count: 10
• Complexity: 111

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCC(CC1)[N+](=O)[O-]

Technology Process of Nitrocycloheptane

There total 1 articles about Nitrocycloheptane 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:

cycloheptanamine (5452-35-7) → cycloheptanone oxime (2158-31-8) + nitrocycloheptane (2562-40-5) + cycloheptanone (502-42-1)

Guidance literature:

With oxygen; In neat (no solvent); at 99.84 ℃; for 5h; under 6000.6 Torr; Autoclave; Green chemistry;

DOI:10.1039/d0cy00479k

Reference yield: 89.0%

nitrocycloheptane (2562-40-5) + Diphenyliodonium triflate (66003-76-7) → 1-nitro-1-phenylcycloheptane

Guidance literature:

nitrocycloheptane; With potassium tert-butylate; In 1,2-dimethoxyethane; at 20 ℃; for 0.166667h;

Diphenyliodonium triflate; In 1,2-dimethoxyethane; at 20 ℃; for 16h;

DOI:10.1021/acs.orglett.5b02270

Reference yield: 84.0%

nitrocycloheptane (2562-40-5) + 5-phenylpenten-3-yl acetate (103240-88-6) → (S)-1-nitro-1-(5-phenylpent-1-en-3-yl)cycloheptane

Guidance literature:

With C₅₉H₄₇IrN₂O₄P₂; caesium carbonate; In 1-methyl-pyrrolidin-2-one; at 60 ℃; for 48h; enantioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1021/jacs.1c05212

upstream raw materials:

cycloheptanamine

Downstream raw materials:

1-methyl 2-(1-nitrocycloheptylmethyl) 5-nitroimidazole

cycloheptanone oxime

cycloheptanone

α-Nitrocycloheptyl-phenylsulfon

Refernces