Cas no 112892-88-3 (Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde)

Bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde is a bicyclic unsaturated aldehyde with a unique strained ring structure, combining cyclohexadiene and cyclobutene motifs. Its rigid framework and conjugated system make it a valuable intermediate in organic synthesis, particularly for constructing complex polycyclic systems. The aldehyde functionality offers reactivity for further derivatization, including condensation, reduction, or nucleophilic addition reactions. This compound is of interest in materials science and pharmaceutical research due to its potential as a precursor for bioactive molecules or functional materials. Its strained geometry may also impart distinctive electronic properties, useful in specialized applications. Handling requires standard precautions for reactive aldehydes and unsaturated hydrocarbons.
Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde structure
112892-88-3 structure
Product Name:Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde
CAS No:112892-88-3
MF:C9H8O
MW:132.159222602844
MDL:MFCD09842341
CID:62977
PubChem ID:11829483
Update Time:2025-10-19

Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde Chemical and Physical Properties

Names and Identifiers

    • 4-Carboxaldehydebenzocyclobutene
    • Bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde
    • bicyclo[4.2.0]octa-1(6),2,4-triene-4-carbaldehyde
    • 4-carbaldehydebenzocyclobutene
    • AC-208
    • Bicyclo[4.2.0]octa-1,3,5-triene-3-carboxaldehyde
    • 4-CHOBCB 4-Carboxaldehydebenzocyclobutene
    • AK160835
    • FCH1992951
    • AM20020217
    • ST24046149
    • BICYCLO[4.2.0]OCTA-1(6),2,4-TRIENE-3-CARBALDEHYDE
    • DTXSID90473966
    • 112892-88-3
    • SCHEMBL2609180
    • A894513
    • AKOS024462896
    • FT-0687162
    • DS-9796
    • MFCD09842341
    • BENZOCYCLOBUTANE-4-CARBALDEHYDE
    • CS-0044063
    • Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde
    • MDL: MFCD09842341
    • Inchi: 1S/C9H8O/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5-6H,3-4H2
    • InChI Key: OIVKWICRTVJWFO-UHFFFAOYSA-N
    • SMILES: O=CC1C=CC2=C(C=1)CC2

Computed Properties

  • Exact Mass: 130.04200
  • Monoisotopic Mass: 132.057514874g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 142
  • 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
  • Topological Polar Surface Area: 17.1
  • XLogP3: 0.9

Experimental Properties

  • PSA: 17.07000
  • LogP: 1.98290

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Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde Suppliers

Amadis Chemical Company Limited
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(CAS:112892-88-3)Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde
Order Number:A894513
Stock Status:in Stock
Quantity:5g/25g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 11:48
Price ($):445.0/1556.0

Additional information on Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde

Introduction to Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde (CAS No. 112892-88-3)

Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde is a highly intriguing compound in the realm of organic chemistry, characterized by its unique bicyclic structure and functional aldehyde group. This compound, identified by its CAS number 112892-88-3, has garnered significant attention due to its potential applications in pharmaceutical research and synthetic chemistry. The intricate framework of this molecule, consisting of fused rings and a reactive aldehyde moiety, makes it a valuable scaffold for developing novel bioactive molecules.

The structural motif of Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde is reminiscent of several naturally occurring heterocycles, which have been extensively studied for their pharmacological properties. The presence of the aldehyde group at the 3-position enhances its reactivity, making it a versatile intermediate in organic synthesis. This reactivity has been exploited in various synthetic pathways to construct more complex molecules, including those with potential therapeutic implications.

Recent advancements in the field of medicinal chemistry have highlighted the importance of bicyclic compounds as pharmacophores. These structures often exhibit enhanced binding affinity and metabolic stability compared to their acyclic counterparts. The specific arrangement of atoms in Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde contributes to its unique electronic and steric properties, which can be fine-tuned to modulate biological activity.

In particular, the aldehyde functionality in this compound serves as a crucial site for further chemical modification. Aldehydes are well-known for their ability to participate in various reactions such as condensation, oxidation, and reduction, enabling the synthesis of a wide array of derivatives. These derivatives can then be screened for biological activity across different targets, including enzymes and receptors relevant to human health.

One of the most promising applications of Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde lies in its potential use as a building block for drug discovery programs. The bicyclic core provides a rigid scaffold that can be modified to optimize pharmacokinetic profiles and target specificity. For instance, studies have shown that analogs of this compound exhibit interesting interactions with certain biological pathways, suggesting their utility in treating various diseases.

The synthesis of Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde presents both challenges and opportunities for synthetic chemists. The construction of the bicyclic system requires careful selection of starting materials and reaction conditions to achieve high yields and purity. However, recent methodologies have improved the efficiency of these synthetic routes, making it more feasible to produce this compound on a larger scale.

From a computational chemistry perspective, the study of Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde has provided valuable insights into molecular interactions and electronic structure-property relationships. Advanced computational techniques have been employed to model the behavior of this compound in various environments, aiding in the rational design of derivatives with enhanced properties.

The pharmaceutical industry has taken notice of the potential of compounds like Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde, leading to increased investment in research and development efforts. Several academic groups and pharmaceutical companies are exploring its utility in developing new drugs targeting neurological disorders, inflammatory conditions, and other diseases.

The versatility of this compound extends beyond pharmaceutical applications; it also finds utility in materials science and agrochemical research. The unique structural features make it a candidate for developing novel materials with specific functionalities or for use as intermediates in crop protection agents.

In conclusion, Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde (CAS No. 112892-88-3) is a multifaceted compound with significant potential across multiple domains of chemistry and biology. Its unique structure and reactivity make it an invaluable tool for synthetic chemists and medicinal chemists alike. As research continues to uncover new applications for this compound, its importance is likely to grow further.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:112892-88-3)Bicyclo4.2.0octa-1,3,5-triene-3-carbaldehyde
A894513
Purity:99%/99%
Quantity:5g/25g
Price ($):445.0/1556.0
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