Cas no 110030-63-2 (1-(benzyloxy)-3-isocyanatobenzene)

1-(Benzyloxy)-3-isocyanatobenzene is a versatile aromatic isocyanate compound characterized by the presence of a reactive isocyanate (–NCO) group and a benzyloxy substituent. Its molecular structure enables efficient participation in urethane and urea-forming reactions, making it valuable in polymer synthesis and crosslinking applications. The benzyloxy group enhances solubility in organic solvents, facilitating handling in various synthetic processes. This compound is particularly useful in the production of specialty polyurethanes, coatings, and adhesives, where controlled reactivity and tailored material properties are required. Its stability under standard conditions ensures reliable performance in both laboratory and industrial settings. Proper handling is essential due to the isocyanate group's sensitivity to moisture and potential irritancy.
1-(benzyloxy)-3-isocyanatobenzene structure
110030-63-2 structure
Product Name:1-(benzyloxy)-3-isocyanatobenzene
CAS No:110030-63-2
MF:C14H11NO2
MW:225.242643594742
CID:1195044
PubChem ID:21907545
Update Time:2025-06-13

1-(benzyloxy)-3-isocyanatobenzene Chemical and Physical Properties

Names and Identifiers

    • Benzene, 1-isocyanato-3-(phenylmethoxy)-
    • 1-(benzyloxy)-3-isocyanatobenzene
    • DB-201163
    • 110030-63-2
    • AB74251
    • SCHEMBL1333722
    • EN300-1870336
    • Inchi： 1S/C14H11NO2/c16-11-15-13-7-4-8-14(9-13)17-10-12-5-2-1-3-6-12/h1-9H,10H2
    • InChI Key： OWNBPHMYOZMTLW-UHFFFAOYSA-N
    • SMILES： O(C1C=CC=C(C=1)N=C=O)CC1C=CC=CC=1

Computed Properties

  • Exact Mass: 225.07903
  • Monoisotopic Mass: 225.078978594g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 4
  • Complexity: 267
  • 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: 4.6
  • Topological Polar Surface Area: 38.7?2

Experimental Properties

  • PSA: 38.66

1-(benzyloxy)-3-isocyanatobenzene Pricemore >>

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1-(benzyloxy)-3-isocyanatobenzene Related Literature

Additional information on 1-(benzyloxy)-3-isocyanatobenzene

Comprehensive Overview of 1-(Benzyloxy)-3-isocyanatobenzene (CAS No. 110030-63-2): Properties, Applications, and Industry Insights

1-(Benzyloxy)-3-isocyanatobenzene (CAS No. 110030-63-2) is a specialized organic compound widely recognized for its isocyanate functional group and benzyl ether moiety. This compound plays a pivotal role in synthetic chemistry, particularly in the production of polyurethanes, adhesives, and coatings. Its unique molecular structure, combining a reactive isocyanate group with a benzyl-protected phenol, makes it a versatile intermediate in pharmaceuticals, agrochemicals, and advanced material sciences.

The growing demand for high-performance polymers and customized chemical synthesis has spotlighted compounds like 1-(Benzyloxy)-3-isocyanatobenzene. Researchers and manufacturers frequently search for "benzyloxy isocyanate derivatives" or "CAS 110030-63-2 applications" to explore its potential in green chemistry and sustainable manufacturing. Recent trends emphasize its utility in low-VOC formulations, aligning with global environmental regulations.

From a technical perspective, 1-(Benzyloxy)-3-isocyanatobenzene exhibits excellent reactivity due to its electron-rich aromatic ring and isocyanate group. This allows for efficient crosslinking in polymer networks, enhancing durability in industrial coatings and elastomers. Its stability under controlled conditions makes it a preferred choice for multistep organic synthesis, particularly in constructing heterocyclic compounds and pharmacophores.

In the pharmaceutical sector, this compound is often referenced in patents related to drug delivery systems and biocompatible materials. Searches for "isocyanate-based drug conjugates" or "benzyl ether protecting groups" frequently intersect with its applications. Innovations in targeted therapy and nanocarrier technologies further drive interest in its molecular adaptability.

Handling 1-(Benzyloxy)-3-isocyanatobenzene requires adherence to standard chemical safety protocols, though it is not classified under restricted categories. Its compatibility with non-polar solvents and stability at room temperature facilitate its use in laboratory-scale reactions and industrial processes. Analytical techniques like HPLC and FTIR spectroscopy are commonly employed to verify its purity and reactivity.

As industries pivot toward eco-friendly alternatives, the demand for specialty isocyanates like 1-(Benzyloxy)-3-isocyanatobenzene continues to rise. Its role in bio-based polyurethanes and recyclable materials positions it as a critical component in the circular economy. Future research may explore its potential in energy storage and smart materials, addressing contemporary challenges in sustainability.

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