3,3-Dinitroazetidine

Base Information

• Chemical Name: 3,3-Dinitroazetidine
• CAS No.: 129660-17-9
• Molecular Formula: C3H5N3O4
• Molecular Weight: 147.08900
• DSSTox Substance ID: DTXSID10411845
• Nikkaji Number: J1.018.005H
• Wikidata: Q82218850
• Mol file: 129660-17-9.mol

Synonyms:3,3-dinitroazetidine;129660-17-9;3,3 dinitroazetidine;SCHEMBL3298482;DTXSID10411845;DROLGCKUCMGNSF-UHFFFAOYSA-N;AKOS006349346

Chemical Property of 3,3-Dinitroazetidine

Chemical Property:

• Vapor Pressure: 0.000215mmHg at 25°C
• Boiling Point: 326.5oC at 760 mmHg
• Flash Point: 151.3oC
• PSA: 103.67000
• Density: 1.58g/cm3
• LogP: 0.21450
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 147.02800565
• Heavy Atom Count: 10
• Complexity: 159

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CN1)([N+](=O)[O-])[N+](=O)[O-]

Technology Process of 3,3-Dinitroazetidine

There total 2 articles about 3,3-Dinitroazetidine 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: 55.47%

3,3′-dinitroazetidine hydrochloride → 3,3-dinitroazetidine (129660-17-9)

Guidance literature:

With sodium hydrogencarbonate; In water; at 50 ℃; pH=9;

Reference yield:

→ 3,3-dinitroazetidine (129660-17-9)

Guidance literature:

Reference yield:

(E)-1-phenyl-2-octen-1-one (5663-85-4) + 3,3-dinitroazetidine (129660-17-9) → (R)-3-(3,3-dinitroazetidin-1-yl)-1-phenyloctan-1-one + (S)-3-(3,3-dinitroazetidin-1-yl)-1-phenyloctan-1-one

Guidance literature:

With 1-[2,5-di(naphthalen-2-yl)benzyl]-2-[(S)-hydroxy(6-hydroxyquinolin-4-yl)methyl]-5-vinyl-1-azoniabicyclo[2.2.2]octane bromide; potassium hydroxide; In toluene; at 0 ℃; for 24h; Reagent/catalyst; Temperature; Solvent; Overall yield = 96 %; enantioselective reaction; Catalytic behavior;

DOI:10.1021/acs.joc.5b02124

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