Cas no 111038-94-9 (1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one)

1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one is a specialized organic compound featuring a benzodioxepin core with a propanone substituent. Its unique structure, combining a seven-membered dioxepin ring fused to a benzene ring, makes it a valuable intermediate in pharmaceutical and agrochemical synthesis. The compound exhibits notable stability due to its heterocyclic framework, while the ketone functionality provides a reactive site for further derivatization. Its well-defined molecular architecture is advantageous for applications in medicinal chemistry, particularly in the development of bioactive molecules. High purity and consistent synthesis routes ensure reliability for research and industrial use. This compound is particularly suited for studies requiring precise structural modifications.
1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one structure
111038-94-9 structure
Product Name:1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CAS No:111038-94-9
MF:C12H14O3
MW:206.237763881683
CID:200962
PubChem ID:3066722
Update Time:2025-05-24

1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one Chemical and Physical Properties

Names and Identifiers

    • 1-Propanone,1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-
    • 2H-1,5-Benzodioxepin,1-propanone deriv.
    • 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
    • starbld0021504
    • SCHEMBL14144501
    • 111038-94-9
    • DTXSID70149455
    • VS-08177
    • 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-propanone
    • BRN 4187347
    • AKOS000160982
    • 1-Propanone, 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-
    • 1-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)propan-1-one
    • 7-Propionyl-1,5-benzodioxypane
    • BBL026001
    • G65221
    • STL371922
    • 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
    • Inchi: 1S/C12H14O3/c1-2-10(13)9-4-5-11-12(8-9)15-7-3-6-14-11/h4-5,8H,2-3,6-7H2,1H3
    • InChI Key: WTSBSCIGLWOZGU-UHFFFAOYSA-N
    • SMILES: O1C2C=C(C(CC)=O)C=CC=2OCCC1

Computed Properties

  • Exact Mass: 206.09432
  • Monoisotopic Mass: 206.094
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 227
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.4
  • Topological Polar Surface Area: 35.5?2

Experimental Properties

  • Density: 1.12
  • Boiling Point: 341.1°Cat760mmHg
  • Flash Point: 151.3°C
  • Refractive Index: 1.523
  • PSA: 35.53
  • LogP: 2.44060

1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one Pricemore >>

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Additional information on 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one: A Comprehensive Overview

1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one, also known by its CAS registry number CAS No. 111038-94-9, is a unique organic compound with significant potential in various fields of chemistry and materials science. This compound belongs to the class of benzodioxepines, which are derivatives of benzene fused with a dioxepine ring system. The structure of this compound is characterized by a benzodioxepin core, which is further substituted with a propanone group at the 7-position of the benzodioxepine ring.

The synthesis of this compound involves a series of well-established organic reactions, including Friedel-Crafts acylation and subsequent hydrogenation steps to achieve the desired dihydro structure. The compound's structure has been confirmed through various spectroscopic techniques, including NMR, IR, and mass spectrometry. These analyses have provided insights into the compound's electronic properties and molecular geometry, which are critical for understanding its reactivity and potential applications.

In recent years, there has been growing interest in the study of benzodioxepines due to their unique electronic properties and potential applications in optoelectronics and organic electronics. Research has shown that the incorporation of a propanone group into the benzodioxepine framework can significantly alter the compound's electronic characteristics, making it suitable for use in light-emitting diodes (LEDs) and other electronic devices. The propanone group acts as an electron-withdrawing substituent, which can modulate the energy levels of the molecule, thereby enhancing its performance in such applications.

Furthermore, studies have explored the use of this compound as a precursor for the synthesis of more complex structures, such as polycyclic aromatic hydrocarbons (PAHs). The dihydrobenzodioxepine framework serves as an excellent platform for further functionalization, enabling the creation of molecules with tailored properties for specific applications. For instance, researchers have demonstrated that this compound can be used as a building block for constructing two-dimensional conjugated systems, which are highly sought after in nanotechnology and materials science.

The stability and reactivity of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one have also been investigated under various conditions. Experimental results indicate that the compound exhibits good thermal stability up to 200°C under inert atmosphere conditions. Additionally, it has been found to be resistant to oxidation under ambient conditions, making it suitable for long-term storage and use in industrial applications.

In terms of biological applications, preliminary studies have explored the potential of this compound as a drug candidate. The benzodioxepine framework is known to exhibit bioactivity in certain contexts, and the substitution pattern in this molecule may confer additional pharmacological properties. However, further research is required to fully understand its biological effects and potential therapeutic applications.

The synthesis and characterization of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one represent significant advancements in organic chemistry. Its unique structure and versatile properties make it an attractive candidate for further exploration in both academic and industrial settings. As research continues to uncover new applications for this compound, it is likely to play an increasingly important role in the development of advanced materials and technologies.

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