2-Amino-2,4,6-cycloheptatrien-1-one

Base Information

• Chemical Name: 2-Amino-2,4,6-cycloheptatrien-1-one
• CAS No.: 6264-93-3
• Molecular Formula: C7H7NO
• Molecular Weight: 121.139
• DSSTox Substance ID: DTXSID10955133
• Nikkaji Number: J37.365F
• ChEMBL ID: CHEMBL3251332
• Mol file: 6264-93-3.mol

Synonyms:2-aminotropone

Chemical Property of 2-Amino-2,4,6-cycloheptatrien-1-one

Chemical Property:

• Vapor Pressure: 0.00487mmHg at 25°C
• Melting Point: 106.5°C
• Refractive Index: 1.5323 (estimate)
• Boiling Point: 276.2°Cat760mmHg
• PKA: 2.25±0.20(Predicted)
• Flash Point: 120.8°C
• PSA: 43.09000
• Density: 1.141g/cm³
• LogP: 1.21020
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.052763847
• Heavy Atom Count: 9
• Complexity: 211

Purity/Quality:

NLT 98% ^*data from raw suppliers

2-Aminocyclohepta-2,4,6-trienone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=O)C=C1)N

Technology Process of 2-Amino-2,4,6-cycloheptatrien-1-one

There total 4 articles about 2-Amino-2,4,6-cycloheptatrien-1-one 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: 89.0%

triphenylarsineoxide (1153-05-5,856568-31-5) + 2H-cycloheptaoxazol-2-one (225112-68-5) → 2-aminotropone (6264-93-3) + (7-oxocyclohepta-1,3,5-trienylimino)triphenylarsorane (374685-67-3)

Guidance literature:

In benzene; for 15h; Heating;

DOI:10.1039/b103098c

Reference yield: 48.0%

2-<2-(2-methoxyphenyl)hydrazino>tropone (53526-99-1) → 2-aminotropone (6264-93-3) + 3,3'-Bis-[(2-methoxy-phenyl)-hydrazono]-bicycloheptyl-4,6,4',6'-tetraene-2,2'-dione (118818-29-4) + 2-amino-5-(4-amino-3-methoxyphenyl)tropone (107752-55-6)

Guidance literature:

hydrogenchloride; In ethanol; at 50 - 80 ℃;

DOI:10.1246/cl.1986.1577

Reference yield: 29.0%

ethanol (64-17-5) + 2H-cycloheptaoxazol-2-one (225112-68-5) → 2-aminotropone (6264-93-3) + 2-(ethoxycarbonylamino)tropone (18188-87-9)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 0.05h; Alkaline hydrolysis;

upstream raw materials:

2-<2-(2-methoxyphenyl)hydrazino>tropone

ethanol

2H-cycloheptaoxazol-2-one

triphenylarsineoxide

Downstream raw materials:

2-benzylaminotropone

2-p-Toluidino-troponimin

4-methoxy-N-[2-(4-methoxy-anilino)-cycloheptatrienylidene]-aniline

2-p-Anisidino-troponimin

Refernces

Long-distance ferromagnetic coupling through spin polarization in a linear heterotrinuclear iron(III)-copper(II)-iron(III) complex derived from 5-ferrocenyl-2-aminotropone

10.1039/b813944j

The research focuses on the synthesis and characterization of a novel linear heterotrinuclear iron(III)-copper(II)-iron(III) complex derived from 5-ferrocenyl-2-aminotroponew, which exhibits strong intramolecular ferromagnetic coupling in solid states due to a spin polarization mechanism. The complex was designed to overcome the rarity of long-distance ferromagnetic coupling within molecules by employing 2-aminotropone as a new π-spacer that can effectively chelate metals and allow for through-bond magnetic coupling. The synthesis involved Negishi coupling to form the precursor ligand, followed by reaction with copper(II) acetate to obtain the copper(II) complex. Electrochemical oxidation was used to prepare the 12+ complex. The experiments included X-ray crystallography to determine the molecular and packing structures, UV-Vis-NIR and ESR spectroscopy to analyze electronic absorption and magnetic properties, and SQUID magnetometry to measure magnetic behavior. Theoretical DFT calculations were also performed to estimate electronic structures and support the observed ferromagnetic coupling. The analyses revealed that the complex showed intramolecular ferromagnetic coupling and intermolecular antiferromagnetic coupling, with the spin polarization mechanism being confirmed through the calculated spin densities.

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