[4.2.2]Propella-2,4,7,9-tetraene

Base Information

• Chemical Name: [4.2.2]Propella-2,4,7,9-tetraene
• CAS No.: 88090-34-0
• Molecular Formula: C10H8
• Molecular Weight: 128.174
• DSSTox Substance ID: DTXSID60236808
• Nikkaji Number: J596.694I
• Wikidata: Q83118880

Synonyms:[4.2.2]Propella-2,4,7,9-tetraene;(4.2.2)-Propella-2,4,7,9-tetraene;88090-34-0;DTXSID60236808;HLHKYPRYFGATQL-UHFFFAOYSA-N

Chemical Property of [4.2.2]Propella-2,4,7,9-tetraene

Chemical Property:

• Vapor Pressure: 0.0549mmHg at 25°C
• Melting Point: 32.0-32.5 °C
• Boiling Point: 241.7°C at 760 mmHg
• Flash Point: 69.5°C
• PSA: 0.00000
• Density: 1.14g/cm³
• LogP: 2.22480
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 128.062600255
• Heavy Atom Count: 10
• Complexity: 256

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC23C=CC2(C=C1)C=C3

Technology Process of [4.2.2]Propella-2,4,7,9-tetraene

There total 6 articles about [4.2.2]Propella-2,4,7,9-tetraene 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:

Trimethyl-tricyclo[4.2.2.01,6]deca-2,4,9-trien-7-yl-ammonium; iodide (172016-30-7) → <4.2.2>propella-2,4,7,9-tetraene (88090-34-0)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; Yield given;

DOI:10.1016/S0040-4039(00)86270-X

Reference yield:

Tricyclo[4.2.2.01,6]deca-2,4,9-trien-7-ylamine (172016-29-4) → <4.2.2>propella-2,4,7,9-tetraene (88090-34-0)

Guidance literature:

Multi-step reaction with 2 steps

2: t-BuOK / dimethylformamide

With potassium tert-butylate; In N,N-dimethyl-formamide;

DOI:10.1016/S0040-4039(00)86270-X

Reference yield:

Tricyclo[4.2.2.01,6]deca-2,4,9-triene-7-carboxylic acid (172016-33-0) → <4.2.2>propella-2,4,7,9-tetraene (88090-34-0)

Guidance literature:

Multi-step reaction with 6 steps

1: (PhO)2P(O)N₃, Et₃N

4: H₂O / in alkaline solution

6: t-BuOK / dimethylformamide

With diphenyl phosphoryl azide; potassium tert-butylate; water; triethylamine; In N,N-dimethyl-formamide;

DOI:10.1016/S0040-4039(00)86270-X

upstream raw materials:

Trimethyl-tricyclo[4.2.2.0^1,6]deca-2,4,9-trien-7-yl-ammonium; iodide

Tricyclo[4.2.2.0^1,6]deca-2,4,9-trien-7-ylamine

Tricyclo[4.2.2.0^1,6]deca-2,4,9-triene-7-carboxylic acid

9-Isocyanato-tricyclo[4.2.2.0^1,6]deca-2,4,7-triene

Downstream raw materials:

naphthalene

8-Methoxy-1,2-dihydronaphthalene

(5,6-dihydro-[1]naphthyl)-methyl ether

2-methoxybicyclo<4.2.2>deca-2,4,7,9-tetraene

Refernces

PE Spectra of Dewar Benzenes, Bridged by a Cyclohexadiene or a Butadiene Unit

10.1002/hlca.19860690503

The research investigates the electronic structure of [4.2.2]propella-2,4,7,9-tetraene (1), 2,5-etheno[4.2.2]propella-3,7,9-triene (2), and several hydrogenated derivatives of 2 using He(1) PE spectroscopy and MO calculations. The study aims to understand the interaction between different molecular units in these compounds and how these interactions influence their electronic properties. The researchers found that in compound 2, the 1,4-cyclohexadiene moiety interacts significantly with the bicyclo[2.2.0]hexadiene unit, while in compound 1, the interaction between the butadiene fragment and the Dewar benzene unit is minimal. The study concludes that the electronic properties of these compounds are strongly influenced by the nature of the bridging units and the substituents, with significant implications for their potential applications in areas such as cyclophane synthesis and understanding structural rearrangements.

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