Cas no 602262-84-0 ((4-isocyanobutyl)benzene)

(4-Isocyanobutyl)benzene is an aromatic isocyanate compound characterized by its reactive isocyanate (–NCO) functional group attached to a butylbenzene backbone. This structure imparts versatility in polymerization and cross-linking reactions, making it valuable in polyurethane synthesis, coatings, adhesives, and elastomers. The extended butyl chain enhances flexibility in the resulting polymers, while the benzene ring contributes to thermal and chemical stability. Its moderate reactivity allows for controlled curing processes, improving material performance. Handling requires precautions due to the isocyanate group's sensitivity to moisture and potential health hazards. The compound is typically used in industrial formulations requiring tailored mechanical properties and durability.
(4-isocyanobutyl)benzene structure
(4-isocyanobutyl)benzene structure
Product Name:(4-isocyanobutyl)benzene
CAS No:602262-84-0
MF:C11H13N
MW:159.227622747421
CID:891851
PubChem ID:2760370
Update Time:2025-05-19

(4-isocyanobutyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 4-PHENYLBUT-1-YLISOCYANIDE
    • (4-Isocyanobutyl)benzene
    • (4-isocyanobutyl)benzene
    • MDL: MFCD02664669
    • Inchi: 1S/C11H13N/c1-12-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2
    • InChI Key: NARXYPSTHKFRDV-UHFFFAOYSA-N
    • SMILES: [N+](#[C-])CCCCC1C=CC=CC=1

Computed Properties

  • Exact Mass: 159.104799419g/mol
  • Monoisotopic Mass: 159.104799419g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 4
  • Complexity: 148
  • 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: 2.6
  • Topological Polar Surface Area: 4.4?2

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Additional information on (4-isocyanobutyl)benzene

Professional Introduction to (4-isocyanobutyl)benzene (CAS No: 602262-84-0)

(4-isocyanobutyl)benzene, with the CAS number 602262-84-0, is a specialized organic compound that has garnered significant attention in the field of chemical and pharmaceutical research. This compound, characterized by its unique structural and chemical properties, plays a pivotal role in the development of advanced materials and pharmaceutical intermediates. Its molecular structure, featuring a benzene ring attached to an isocyanobutyl group, endows it with distinct reactivity and utility in various synthetic applications.

The significance of (4-isocyanobutyl)benzene lies in its versatility as a building block for more complex molecules. In recent years, researchers have explored its potential in the synthesis of polymers, adhesives, and coatings, where its isocyanate functionality contributes to the formation of stable and high-performance polyurethane derivatives. The benzene ring component further enhances its compatibility with other aromatic compounds, making it a valuable intermediate in fine chemical synthesis.

Recent advancements in the field of medicinal chemistry have highlighted the importance of (4-isocyanobutyl)benzene in drug development. Its structural motif has been incorporated into various pharmacophores, demonstrating promising biological activities. For instance, derivatives of this compound have shown potential in inhibiting specific enzymatic pathways associated with inflammatory responses. This has led to investigations into its role as a precursor for novel therapeutic agents targeting chronic diseases.

The chemical reactivity of (4-isocyanobutyl)benzene is another area of intense interest. The isocyanobutyl group is highly reactive towards nucleophiles, allowing for the facile introduction of diverse functional groups. This property has been exploited in the synthesis of novel heterocyclic compounds, which are increasingly recognized for their pharmacological significance. Researchers have utilized this compound to develop libraries of derivatives with tailored biological activities, contributing to the discovery of new drugs.

In the realm of material science, (4-isocyanobutyl)benzene has been employed in the development of advanced polymers with enhanced mechanical and thermal properties. Its incorporation into polyurethane formulations has resulted in materials with improved durability and flexibility, making them suitable for applications in automotive and aerospace industries. The compound's ability to form stable cross-linked networks has also been leveraged in creating high-performance adhesives and sealants.

The synthesis of (4-isocyanobutyl)benzene involves multi-step organic reactions that require precise control over reaction conditions. Advanced catalytic methods have been developed to optimize its production, ensuring high yields and purity. These synthetic strategies are critical for ensuring that the final product meets the stringent requirements of pharmaceutical and industrial applications.

From a regulatory perspective, (4-isocyanobutyl)benzene is subject to standard safety protocols due to its reactive nature. Proper handling procedures are essential to mitigate any potential risks associated with its use. Industrial-scale production necessitates adherence to environmental regulations to minimize waste and ensure sustainable practices.

The future prospects for (4-isocyanobutyl)benzene are promising, with ongoing research aimed at expanding its applications. Innovations in synthetic chemistry continue to unlock new possibilities for this compound, particularly in the development of next-generation pharmaceuticals and advanced materials. As our understanding of its properties grows, so does its potential to contribute to scientific and technological advancements.

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