Cas no 302912-19-2 (3-Fluoro-5-trifluoromethylphenyl isocyanate)

3-Fluoro-5-trifluoromethylphenyl isocyanate is a versatile aromatic isocyanate compound characterized by its reactive isocyanate group and electron-withdrawing substituents. The presence of both fluorine and trifluoromethyl groups enhances its electrophilic reactivity, making it a valuable intermediate in the synthesis of ureas, carbamates, and other isocyanate-derived compounds. Its structural features contribute to improved thermal and chemical stability, as well as potential applications in agrochemicals, pharmaceuticals, and specialty polymers. The compound’s high purity and consistent reactivity ensure reliable performance in demanding synthetic processes. Proper handling under inert conditions is recommended due to its moisture sensitivity and potential reactivity with nucleophiles.
3-Fluoro-5-trifluoromethylphenyl isocyanate structure
302912-19-2 structure
Product Name:3-Fluoro-5-trifluoromethylphenyl isocyanate
CAS No:302912-19-2
MF:C8H3F4NO
MW:205.109135866165
MDL:MFCD01863577
CID:299324
PubChem ID:3445672
Update Time:2025-11-02

3-Fluoro-5-trifluoromethylphenyl isocyanate Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-fluoro-3-isocyanato-5-(trifluoromethyl)-
    • 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
    • 3-Fluoro-5-(Trifluoromethyl)Phenyl Isocyanate
    • 3-fluoro-5-(trifluoromethyl)-phenylisocyanate
    • 3-fluoro-5-(trifluoromethyl)-phenyl-isocyanate
    • 3-fluoro-5-trifluoromethylphenyl isocyanate
    • 495573_ALDRICH
    • 5-fluoro-3-(trifluoromethyl)phenyl isocyanate
    • AC1MQ3ZO
    • CTK4G4792
    • GEO-01406
    • MAY00117
    • SBB093422
    • DTXSID40392532
    • 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, 97%
    • 302912-19-2
    • Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)-
    • MFCD01863577
    • F71746
    • 3-fluoro-5-(trifluoromethyl)phenylisocyanate
    • AKOS005254500
    • 3-Fluoro-5-(trifluoromethyl)phenyl
    • W-200293
    • 3-fluoro-5-trifluoromethylphenylisocyanate
    • SCHEMBL60268
    • SY110177
    • AS-19797
    • EN300-321313
    • STL554281
    • BBL100487
    • 3-Fluoro-5-trifluoromethylphenyl isocyanate
    • MDL: MFCD01863577
    • Inchi: 1S/C8H3F4NO/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
    • InChI Key: WGSXKYXKAARAKD-UHFFFAOYSA-N
    • SMILES: FC(C1C=C(C=C(C=1)N=C=O)F)(F)F

Computed Properties

  • Exact Mass: 205.01500
  • Monoisotopic Mass: 205.015
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 1
  • Complexity: 246
  • 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: 3.7
  • Topological Polar Surface Area: 29.4?2

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.423?g/mL?at 25?°C(lit.)
  • Boiling Point: 164?°C(lit.)
  • Flash Point: Degrees Fahrenheit:230°F
    Degrees Celsius:110°C
  • Refractive Index: n20/D 1.446(lit.)
  • PSA: 29.43000
  • LogP: 2.81180
  • Solubility: Not determined

3-Fluoro-5-trifluoromethylphenyl isocyanate Security Information

3-Fluoro-5-trifluoromethylphenyl isocyanate 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%

3-Fluoro-5-trifluoromethylphenyl isocyanate Pricemore >>

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Additional information on 3-Fluoro-5-trifluoromethylphenyl isocyanate

3-Fluoro-5-trifluoromethylphenyl isocyanate (CAS No. 302912-19-2): Properties, Applications, and Market Insights

3-Fluoro-5-trifluoromethylphenyl isocyanate (CAS No. 302912-19-2) is a specialized fluorinated isocyanate compound that has gained significant attention in advanced chemical synthesis and material science. This compound belongs to the class of aryl isocyanates, characterized by the presence of both fluorine and trifluoromethyl groups on the phenyl ring, which impart unique reactivity and physicochemical properties.

The molecular structure of 3-Fluoro-5-trifluoromethylphenyl isocyanate features an isocyanate functional group (-N=C=O) attached to a benzene ring substituted with fluorine at the 3-position and a trifluoromethyl group at the 5-position. This specific substitution pattern makes it a valuable building block for the synthesis of fluorinated polymers, pharmaceutical intermediates, and advanced materials with enhanced thermal stability and chemical resistance.

One of the most searched questions regarding this compound is: "What are the applications of 3-Fluoro-5-trifluoromethylphenyl isocyanate in material science?" The answer lies in its ability to serve as a key precursor for polyurethane and polyurea systems with improved performance characteristics. The fluorine atoms in the molecule contribute to increased hydrophobicity, chemical resistance, and thermal stability of the resulting materials, making them suitable for demanding applications in coatings, adhesives, and specialty elastomers.

Recent trends in green chemistry and sustainable materials have driven interest in fluorinated compounds like 3-Fluoro-5-trifluoromethylphenyl isocyanate. Researchers are particularly interested in its potential for creating high-performance, environmentally friendly materials that can replace traditional, less sustainable alternatives. The compound's ability to impart desirable properties at relatively low concentrations makes it attractive for developing efficient material systems.

In pharmaceutical research, 3-Fluoro-5-trifluoromethylphenyl isocyanate serves as a valuable intermediate for the synthesis of biologically active molecules. The fluorine substitution can significantly influence the pharmacokinetic properties of drug candidates, affecting their metabolic stability, membrane permeability, and binding affinity to target proteins. This has led to increased demand from the pharmaceutical industry, particularly in the development of CNS-targeting drugs and anti-inflammatory agents.

The synthesis of 3-Fluoro-5-trifluoromethylphenyl isocyanate typically involves the reaction of the corresponding amine with phosgene or phosgene equivalents, followed by careful purification to obtain the high-purity product required for most applications. Manufacturers must pay special attention to the handling and storage conditions, as isocyanates are generally moisture-sensitive and require anhydrous conditions for long-term stability.

Market analysis shows growing demand for fluorinated isocyanates like 3-Fluoro-5-trifluoromethylphenyl isocyanate, particularly in Asia-Pacific regions where advanced material production is expanding rapidly. The compound's unique combination of properties makes it difficult to replace with non-fluorinated alternatives in many high-performance applications, ensuring its continued importance in specialty chemical markets.

From a regulatory perspective, while 3-Fluoro-5-trifluoromethylphenyl isocyanate is not classified as a controlled substance, proper handling procedures should always be followed due to the reactive nature of isocyanate compounds. Users frequently search for information about "safe handling of fluorinated isocyanates" and "storage conditions for 3-Fluoro-5-trifluoromethylphenyl isocyanate", highlighting the importance of proper safety protocols when working with this material.

Recent advancements in analytical techniques have improved the characterization of 3-Fluoro-5-trifluoromethylphenyl isocyanate and its derivatives. Modern spectroscopic methods, including 19F NMR and high-resolution mass spectrometry, allow for precise quality control and structural verification, ensuring the consistency required for critical applications in both material science and pharmaceutical development.

The future outlook for 3-Fluoro-5-trifluoromethylphenyl isocyanate appears promising, with potential applications emerging in energy storage materials, advanced composites, and next-generation electronic materials. As research continues into fluorinated materials with tailored properties, this compound is likely to maintain its position as an important building block in specialty chemical synthesis.

For researchers and industrial users seeking alternatives or complementary compounds, related substances such as 4-fluoro-3-trifluoromethylphenyl isocyanate or 3,5-bis(trifluoromethyl)phenyl isocyanate may offer different property profiles while maintaining some of the beneficial characteristics of fluorinated aromatic isocyanates.

In conclusion, 3-Fluoro-5-trifluoromethylphenyl isocyanate (CAS No. 302912-19-2) represents a versatile and valuable compound in modern chemical research and industrial applications. Its unique structural features and resulting properties continue to drive innovation across multiple fields, from advanced materials to pharmaceutical development, making it a compound of ongoing interest to researchers and manufacturers alike.

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