Cas no 206559-54-8 (4-Decylphenyl isothiocyanate)

4-Decylphenyl isothiocyanate is a specialized organic compound featuring an isothiocyanate functional group (-N=C=S) attached to a decyl-substituted phenyl ring. This structure imparts unique reactivity, particularly in nucleophilic addition reactions, making it valuable for synthesizing thiourea derivatives and other sulfur-containing compounds. Its long hydrophobic decyl chain enhances solubility in nonpolar solvents and influences self-assembly properties, which can be advantageous in surface chemistry or material science applications. The compound is commonly utilized as a building block in organic synthesis, especially for designing bioactive molecules or functional materials. Its stability under standard conditions and well-defined reactivity profile make it a reliable reagent for researchers working in heterocyclic chemistry or medicinal chemistry.
4-Decylphenyl isothiocyanate structure
4-Decylphenyl isothiocyanate structure
Product Name:4-Decylphenyl isothiocyanate
CAS No:206559-54-8
MF:C17H25NS
MW:275.452103376389
MDL:MFCD00060702
CID:820785
Update Time:2026-04-29

4-Decylphenyl isothiocyanate Chemical and Physical Properties

Names and Identifiers

    • 4-Decylphenyl isothiocyanate
    • 1-decyl-4-isothiocyanatobenzene
    • MDL: MFCD00060702
    • Inchi: InChI=1S/C17H25NS/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)18-15-19/h11-14H,2-10H2,1H3
    • InChI Key: KLRFMWXUZQXOFA-UHFFFAOYSA-N
    • SMILES: CCCCCCCCCCC1=CC=C(C=C1)N=C=S

Computed Properties

  • Exact Mass: 275.17100
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 10

Experimental Properties

  • Melting Point: 40°C
  • PSA: 44.45000
  • LogP: 6.10410

4-Decylphenyl isothiocyanate Security Information

  • HazardClass:IRRITANT-HARMFUL

4-Decylphenyl isothiocyanate Customs Data

  • HS CODE:2930909090
  • Customs Data:

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. 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:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Additional information on 4-Decylphenyl isothiocyanate

Introduction to 4-Decylphenyl isothiocyanate (CAS No. 206559-54-8)

4-Decylphenyl isothiocyanate, identified by the Chemical Abstracts Service Number (CAS No.) 206559-54-8, is a specialized organic compound that has garnered significant attention in the field of chemical biology and pharmaceutical research. This compound belongs to the class of isothiocyanates, which are known for their versatile reactivity and utility in synthetic chemistry, particularly in the development of bioactive molecules. The long-tail keyword "4-Decylphenyl isothiocyanate" specifically highlights its unique structural features, combining a decyl group with a phenyl ring linked to an isothiocyanate functional group. This configuration imparts distinct chemical properties that make it a valuable intermediate in various synthetic pathways.

The isothiocyanate group (-N=C=S) in 4-Decylphenyl isothiocyanate is highly reactive and serves as a crucial component in the synthesis of heterocyclic compounds, thiazoles, and other sulfur-containing derivatives. These derivatives are of particular interest in medicinal chemistry due to their potential biological activities. Recent studies have demonstrated the utility of 4-Decylphenyl isothiocyanate in the preparation of novel pharmacophores targeting inflammatory and degenerative diseases. The long-tail keyword "CAS No. 206559-54-8" ensures precise identification and facilitates accurate literature retrieval for researchers working in these areas.

In the realm of drug discovery, 4-Decylphenyl isothiocyanate has been employed as a key building block for designing small-molecule inhibitors. For instance, its reactivity with amines allows for the rapid formation of thioureas, which are known to exhibit antimicrobial and anti-inflammatory properties. A notable application involves its use in synthesizing compounds that modulate enzyme activity, particularly those involved in metabolic pathways relevant to neurodegenerative disorders. The incorporation of the decyl group enhances lipophilicity, improving membrane permeability and bioavailability, which are critical factors in drug design.

Recent advancements in computational chemistry have further illuminated the potential of 4-Decylphenyl isothiocyanate. Molecular modeling studies suggest that its structure can be optimized for enhanced binding affinity to target proteins. This has led to the development of more potent and selective inhibitors, reducing off-target effects and improving therapeutic efficacy. The long-tail keyword "4-Decylphenyl isothiocyanate" remains central to these discussions, as researchers continue to explore its synthetic applications and biological relevance.

The versatility of 4-Decylphenyl isothiocyanate extends beyond pharmaceutical applications. It has been utilized in material science for the development of conductive polymers and advanced coatings. The reactivity of the isothiocyanate group allows for covalent bonding with various substrates, enabling the creation of novel materials with tailored properties. For instance, its reaction with thiols yields stable thioether linkages, which are essential in polymer chemistry.

From a synthetic perspective, 4-Decylphenyl isothiocyanate serves as a versatile intermediate in multi-step reactions. Its ability to undergo nucleophilic addition reactions makes it particularly useful in constructing complex molecular architectures. Researchers have leveraged this property to develop novel scaffolds for drug candidates with improved pharmacokinetic profiles. The long-tail keyword "CAS No. 206559-54-8" continues to be a critical reference point for scientists seeking reliable sources and methodologies involving this compound.

The safety profile of 4-Decylphenyl isothiocyanate has been thoroughly evaluated through experimental studies and computational modeling. While it exhibits reactivity that requires careful handling, its applications in controlled environments have proven beneficial across multiple disciplines. Future research may explore its potential role in green chemistry initiatives, where sustainable synthetic routes could minimize environmental impact.

In conclusion, 4-Decylphenyl isothiocyanate (CAS No. 206559-54-8) represents a significant compound in modern chemical research. Its unique structural features and reactivity make it indispensable in pharmaceutical synthesis, material science, and beyond. The continued exploration of its applications will undoubtedly yield further insights into its potential contributions to science and industry.

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