Cas no 598-45-8 (2-isocyanopropane)

2-Isocyanopropane (C4H7N) is a volatile organic compound characterized by its isocyanate functional group attached to a propane backbone. This compound is primarily utilized in organic synthesis as a versatile building block for the preparation of ureas, carbamates, and other nitrogen-containing derivatives. Its reactivity with nucleophiles, such as amines and alcohols, enables efficient functionalization under mild conditions. The compound's low molecular weight and straightforward structure facilitate controlled reactions with high selectivity. Due to its volatility, proper handling under inert conditions is recommended to prevent undesired polymerization or moisture sensitivity. 2-Isocyanopropane is valued in research and industrial applications for its role in constructing complex molecular architectures.
2-isocyanopropane structure
2-isocyanopropane structure
Product Name:2-isocyanopropane
CAS No:598-45-8
MF:C4H7N
MW:69.1050808429718
CID:375286
PubChem ID:150783
Update Time:2025-11-02

2-isocyanopropane Chemical and Physical Properties

Names and Identifiers

    • Propane, 2-isocyano-(9CI)
    • 2-isocyanopropane
    • i-propyl isocyanide
    • i-propyl isonitrile
    • Isopropyl isocyanide
    • iso-propyl isonitrile
    • Propane,2-isocyano
    • CHEMBL4061178
    • isopropyl isonitrile
    • isopropylisonitrile
    • isopropylisoni-trile
    • GS-0352
    • MFCD00015503
    • 1-Propylisocyanide
    • FT-0691719
    • Propane, 2-isocyano-
    • EN300-1856224
    • I-PROPYLISOCYANIDE
    • AKOS015912693
    • 2-Isocyano-propane
    • MJZUMMKYWBNKIP-UHFFFAOYSA-N
    • 598-45-8
    • DTXSID30208532
    • InChI=1/C4H7N/c1-4(2)5-3/h4H,1-2H
    • isopropylisocyanide
    • G83724
    • MDL: MFCD00015503
    • Inchi: 1S/C4H7N/c1-4(2)5-3/h4H,1-2H3
    • InChI Key: MJZUMMKYWBNKIP-UHFFFAOYSA-N
    • SMILES: [N+](#[C-])C(C)C

Computed Properties

  • Exact Mass: 69.05780
  • Monoisotopic Mass: 69.057849228g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 5
  • Rotatable Bond Count: 0
  • Complexity: 55.3
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 0.7
  • Topological Polar Surface Area: 4.4?2

Experimental Properties

  • Density: 0.733?g/mL?at 25?°C(lit.)
  • Boiling Point: 75?°C(lit.)
  • Flash Point: Fahrenheit: 68 ° f < br / > Celsius: 20 ° C < br / >
  • Refractive Index: n20/D 1.371(lit.)
  • Stability/Shelf Life: store cold
  • PSA: 0.00000
  • LogP: 0.54480

2-isocyanopropane Security Information

2-isocyanopropane Pricemore >>

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Additional information on 2-isocyanopropane

Introduction to 2-Isocyanopropane (CAS No. 598-45-8)

2-Isocyanopropane, with the chemical formula C?H?NO, is a significant compound in the realm of organic chemistry and industrial applications. Its CAS number, 598-45-8, uniquely identifies it in the chemical registry, underscoring its importance in various synthetic pathways and material science innovations. This compound is particularly noted for its role as an intermediate in the production of polymers, adhesives, and specialty chemicals, reflecting its versatility and utility across multiple industries.

The molecular structure of 2-isocyanopropane features a highly reactive isocyanate group (-NCO), which makes it a valuable building block in polymer chemistry. The isocyanate functionality allows for the formation of stable covalent bonds with hydroxyl groups, amine groups, and other nucleophiles, facilitating the synthesis of polyurethanes and other polymeric materials. These polymers are widely used in coatings, foams, elastomers, and sealants due to their excellent mechanical properties and thermal stability.

In recent years, research has highlighted the potential of 2-isocyanopropane in advanced material applications. For instance, studies have demonstrated its efficacy in the development of novel cross-linking agents for hydrogels, which are critical in biomedical applications such as drug delivery systems and tissue engineering. The unique reactivity of the isocyanate group enables precise control over gelation rates and mechanical strength, making these hydrogels suitable for various medical implants and therapeutic devices.

The compound's significance extends to the pharmaceutical industry, where it serves as a precursor in the synthesis of bioactive molecules. Researchers have leveraged the reactivity of 2-isocyanopropane to develop new heterocyclic compounds with potential therapeutic properties. These include inhibitors targeting specific enzymatic pathways involved in diseases such as cancer and inflammation. The ability to functionalize the isocyanate group with diverse substituents allows for the creation of structurally diverse molecules with tailored biological activities.

Industrial applications of 2-isocyanopropane are equally noteworthy. It is a key component in the production of high-performance adhesives that exhibit strong bonding capabilities across a wide range of substrates. This has led to its use in automotive manufacturing, aerospace engineering, and construction industries, where durable and reliable adhesives are essential for structural integrity. Additionally, the compound's role in producing flexible foams has been explored for energy-efficient insulation materials, contributing to sustainable building practices.

The environmental impact of using 2-isocyanopropane has also been a focus of recent studies. Efforts have been directed towards developing greener synthetic routes that minimize waste and reduce hazardous byproducts. Advances in catalytic processes have enabled more efficient conversions of this compound into desired products, aligning with global initiatives to promote sustainable chemistry practices. Such innovations not only enhance industrial processes but also contribute to reducing the ecological footprint of chemical manufacturing.

In conclusion, 2-isocyanopropane (CAS No. 598-45-8) is a multifaceted compound with broad applications across multiple sectors. Its reactive isocyanate group makes it indispensable in polymer chemistry, while its potential in pharmaceuticals and advanced materials underscores its scientific significance. As research continues to uncover new uses and more sustainable methods for utilizing this compound, its role in shaping future technologies and industries remains pivotal.

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