Cas no 39533-29-4 (5-(isocyanomethyl)-1,3-dioxaindane)

5-(isocyanomethyl)-1,3-dioxaindane structure
39533-29-4 structure
Product Name:5-(isocyanomethyl)-1,3-dioxaindane
CAS No:39533-29-4
MF:C9H7NO2
MW:161.157382249832
MDL:MFCD02664588
CID:924661
PubChem ID:449796
Update Time:2025-04-24

5-(isocyanomethyl)-1,3-dioxaindane Chemical and Physical Properties

Names and Identifiers

    • 1,3-BENZODIOXOL-5-YLMETHYL ISOCYANIDE
    • 5-(isocyanomethyl)-1,3-benzodioxole
    • 5-ISOCYANOMETHYLBENZO[4,5]-1,3-DIOXOLANE
    • 1,3-Benzodioxole,5-(isocyanomethyl)
    • TOS-BB-0799
    • 5-(isocyanomethyl)-1,3-dioxaindane
    • EN300-1995956
    • 1,3-Benzodioxole, 5-(isocyanomethyl)-
    • 5-(ISOCYANOMETHYL)-2H-1,3-BENZODIOXOLE
    • DTXSID20332315
    • GS-0092
    • AKOS001476732
    • SCHEMBL6771535
    • 39533-29-4
    • 5-(isocyanomethyl)benzo[d][1,3]dioxole
    • MDL: MFCD02664588
    • Inchi: 1S/C9H7NO2/c1-10-5-7-2-3-8-9(4-7)12-6-11-8/h2-4H,5-6H2
    • InChI Key: PBZCAPLYTQDSFB-UHFFFAOYSA-N
    • SMILES: O1COC2C=CC(C[N+]#[C-])=CC1=2

Computed Properties

  • Exact Mass: 161.04800
  • Monoisotopic Mass: 161.047678466g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 208
  • 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: 1.6
  • Topological Polar Surface Area: 22.8?2

Experimental Properties

  • PSA: 18.46000
  • LogP: 1.06530

5-(isocyanomethyl)-1,3-dioxaindane Pricemore >>

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Additional information on 5-(isocyanomethyl)-1,3-dioxaindane

1,3-BENZODIOXOL-5-YLMETHYL ISOCYANIDE: A Comprehensive Overview

1,3-BENZODIOXOL-5-YLMETHYL ISOCYANIDE, also known by its CAS registry number CAS No. 39533-29-4, is a versatile organic compound that has garnered significant attention in the fields of organic synthesis and materials science. This compound, characterized by its unique structure featuring a benzodioxole ring and an isocyanide functional group, has been extensively studied for its potential applications in drug discovery, polymer chemistry, and advanced materials development. Recent research has further elucidated its reactivity and utility in constructing complex molecular architectures.

The benzodioxole moiety in 1,3-BENZODIOXOL-5-YLMETHYL ISOCYANIDE imparts aromatic stability and electronic modulation to the molecule, making it an attractive building block for constructing bioactive compounds. The isocyanide group, on the other hand, is known for its ability to undergo various nucleophilic additions and cycloaddition reactions, which are pivotal in organic synthesis. This dual functionality has been exploited in recent studies to develop novel synthetic pathways for heterocyclic compounds and bioisosteres.

One of the most notable advancements involving CAS No. 39533-29-4 is its role in the synthesis of macrocyclic compounds. Researchers have demonstrated that the isocyanide group can act as a reactive site for macrocyclization reactions, leading to the formation of large ring structures with potential applications in drug delivery systems and molecular recognition. These findings underscore the importance of this compound in advancing supramolecular chemistry.

In addition to its synthetic applications, 1,3-BENZODIOXOL-5-YLMETHYL ISOCYANIDE has also been investigated for its potential as a precursor in polymer chemistry. The ability of isocyanides to form polyurethanes and related materials has been well-documented, and this compound offers a unique platform for developing high-performance polymers with tailored properties. Recent studies have focused on optimizing reaction conditions to enhance the yield and stability of polymers derived from this compound.

The environmental impact of using CAS No. 39533-29-4 in industrial applications has also come under scrutiny. Researchers are exploring green chemistry approaches to minimize waste and improve the sustainability of processes involving this compound. For instance, catalytic methods that reduce energy consumption and eliminate hazardous byproducts are being developed to align with global sustainability goals.

In conclusion, 1,3-BENZODIOXOL-5-YLMETHYL ISOCYANIDE, or CAS No. 39533-29-4, stands as a testament to the ingenuity of modern organic chemistry. Its unique structure and reactivity continue to inspire innovative research across diverse disciplines, from drug discovery to materials science. As advancements in synthetic methodologies and sustainability practices unfold, this compound is poised to play an even more significant role in shaping the future of chemical innovation.

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