Cas no 55304-09-1 (1-isocyanato-3-(propan-2-yl)benzene)

1-Isocyanato-3-(propan-2-yl)benzene, also known as 3-isopropylphenyl isocyanate, is a reactive aromatic isocyanate compound. It features an isocyanate functional group (–NCO) attached to a benzene ring substituted with an isopropyl group at the meta position. This structure imparts moderate reactivity, making it suitable for use in polyurethane synthesis, coatings, adhesives, and specialty polymer applications. The isopropyl group enhances solubility in organic solvents and influences steric effects during reactions. The compound is typically handled under controlled conditions due to its moisture sensitivity and potential health hazards. Its balanced reactivity and structural properties make it a useful intermediate in industrial and research settings.
1-isocyanato-3-(propan-2-yl)benzene structure
55304-09-1 structure
Product Name:1-isocyanato-3-(propan-2-yl)benzene
CAS No:55304-09-1
MF:C10H11NO
MW:161.200442552567
CID:943694
PubChem ID:14955967
Update Time:2025-06-13

1-isocyanato-3-(propan-2-yl)benzene Chemical and Physical Properties

Names and Identifiers

    • benzene, 1-isocyanato-3-(1-methylethyl)- (9ci)
    • 1-isocyanato-3-propan-2-ylbenzene
    • 1-isocyanato-3-(propan-2-yl)benzene
    • AG-F-93198
    • AGN-PC-0033UM
    • BENZENE, 1-ISOCYANATO-3-(1-METHYLETHYL)-
    • CTK5A3375
    • MolPort-004-793-101
    • Inchi: 1S/C10H11NO/c1-8(2)9-4-3-5-10(6-9)11-7-12/h3-6,8H,1-2H3
    • InChI Key: IVLLJZFRQMSRRX-UHFFFAOYSA-N
    • SMILES: O=C=NC1=CC=CC(=C1)C(C)C

Computed Properties

  • Exact Mass: 161.08400

Experimental Properties

  • PSA: 29.43000
  • LogP: 2.77730

1-isocyanato-3-(propan-2-yl)benzene Customs Data

  • HS CODE:2929109000
  • Customs Data:

    China Customs Code:

    2929109000

    Overview:

    2929109000. Other isocyanates. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Additional information on 1-isocyanato-3-(propan-2-yl)benzene

Professional Introduction to 1-isocyanato-3-(propan-2-yl)benzene (CAS No. 55304-09-1)

1-isocyanato-3-(propan-2-yl)benzene, identified by its Chemical Abstracts Service (CAS) number 55304-09-1, is a specialized organic compound that has garnered significant attention in the field of chemical and pharmaceutical research. This compound, featuring a unique structural motif with an isocyanate functional group and an isopropyl-substituted benzene ring, serves as a versatile intermediate in the synthesis of various high-value chemical products. Its molecular structure not only contributes to its reactivity but also opens up numerous possibilities for applications in material science, agrochemicals, and pharmaceuticals.

The isocyanato functional group (-NCO) present in 1-isocyanato-3-(propan-2-yl)benzene is highly reactive, making it a valuable building block for polymer chemistry and the preparation of polyurethane precursors. This reactivity stems from the electrophilic nature of the isocyanate moiety, which readily participates in nucleophilic addition reactions, leading to the formation of stable urethane linkages. Such linkages are fundamental in the construction of polyurethane polymers, which are widely used in coatings, adhesives, foams, and elastomers.

In recent years, advancements in synthetic methodologies have enabled researchers to explore novel applications of 1-isocyanato-3-(propan-2-yl)benzene beyond traditional polymer chemistry. For instance, recent studies have demonstrated its utility as a key intermediate in the synthesis of bioactive molecules. The benzene ring with an isopropyl substituent provides a rigid scaffold that can be further functionalized to produce pharmacologically relevant compounds. Specifically, derivatives of this compound have been investigated for their potential role in modulating enzyme activity and interacting with biological targets.

One particularly intriguing area of research involves the use of 1-isocyanato-3-(propan-2-yl)benzene in the development of novel therapeutic agents. Researchers have leveraged its reactivity to design molecules that can selectively inhibit certain enzymes implicated in inflammatory and metabolic disorders. The structural features of this compound allow for precise modifications that enhance binding affinity and reduce off-target effects. For example, modifications at the isopropyl substituent have been shown to fine-tune the pharmacokinetic properties of derived compounds, improving their bioavailability and therapeutic efficacy.

The versatility of 1-isocyanato-3-(propan-2-yl)benzene also extends to material science applications. Its ability to form stable covalent bonds with a wide range of substrates makes it an excellent candidate for cross-linking agents in advanced material formulations. Recent work has focused on using this compound to develop novel hydrogels with tunable mechanical properties and biodegradability. Such materials are particularly promising for biomedical applications, such as drug delivery systems and tissue engineering scaffolds.

In addition to its role as a synthetic intermediate, 1-isocyanato-3-(propan-2-yl)benzene has been explored for its potential environmental benefits. Researchers are investigating ways to incorporate this compound into green chemistry processes, where it can serve as a sustainable alternative to more traditional reagents. For instance, its use in catalytic processes has been examined for its ability to facilitate reactions under milder conditions with higher yields. This aligns with the growing emphasis on sustainable practices in chemical manufacturing.

The future prospects for 1-isocyanato-3-(propan-2-yl)benzene appear promising, with ongoing research uncovering new synthetic pathways and applications. As our understanding of its chemical behavior evolves, so too will its role in various industries. Whether it continues to be a cornerstone in polymer chemistry or finds new life as a pharmaceutical intermediate or material science innovation, one thing remains certain: this compound will remain a subject of intense interest and study.

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