Cas no 646054-51-5 (1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene)

1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene is a fluorinated aromatic compound featuring both nitro and trifluoromethyl functional groups, which enhance its reactivity and utility in organic synthesis. The presence of electron-withdrawing groups makes it a valuable intermediate in the preparation of pharmaceuticals, agrochemicals, and advanced materials. Its structural properties facilitate selective substitution reactions, particularly in cross-coupling and nucleophilic aromatic substitution processes. The compound's stability under various reaction conditions, combined with its distinct electronic effects, allows for precise modifications in complex molecular frameworks. It is commonly employed in research and industrial applications requiring high-purity intermediates for fine chemical synthesis.
1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene structure
646054-51-5 structure
Product Name:1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene
CAS No:646054-51-5
MF:C13H7F4NO2
MW:285.19379734993
MDL:MFCD21332979
CID:421795
PubChem ID:70700070
Update Time:2025-06-08

1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 1,1'-Biphenyl, 4-fluoro-4'-nitro-3-(trifluoromethyl)-
    • 1-fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene
    • 646054-51-5
    • DTXSID50743091
    • WAB05451
    • MFCD21332979
    • AKOS025295588
    • D76159
    • 4-Fluoro-4'-nitro-3-(trifluoromethyl)-1,1'-biphenyl
    • CS-0101484
    • 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene
    • MDL: MFCD21332979
    • Inchi: 1S/C13H7F4NO2/c14-12-6-3-9(7-11(12)13(15,16)17)8-1-4-10(5-2-8)18(19)20/h1-7H
    • InChI Key: BXRVWNWNFBLHPD-UHFFFAOYSA-N
    • SMILES: FC1C=CC(=CC=1C(F)(F)F)C1C=CC(=CC=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 285.04100
  • Monoisotopic Mass: 285.04129111g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 1
  • Complexity: 347
  • 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: 4.4
  • Topological Polar Surface Area: 45.8?2

Experimental Properties

  • PSA: 45.82000
  • LogP: 4.94290

1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene Customs Data

  • HS CODE:2904909090
  • Customs Data:

    China Customs Code:

    2904909090

    Overview:

    2904909090 Sulfonation of other hydrocarbons\nitrification\Nitrosative derivative(Whether halogenated or not). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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Additional information on 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene

Introduction to 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene (CAS No. 646054-51-5)

1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene, identified by the chemical compound code CAS No. 646054-51-5, is a specialized aromatic heterocyclic compound that has garnered significant attention in the field of pharmaceutical chemistry and materials science. This compound, characterized by its unique structural features including a fluoro substituent, a nitro group, and a trifluoromethyl group, exhibits distinct chemical properties that make it a valuable intermediate in the synthesis of various high-performance materials and bioactive molecules.

The molecular structure of 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene consists of a benzene ring substituted with fluorine at the 1-position, a nitrophenyl group at the 4-position, and a trifluoromethyl group at the 2-position. This arrangement imparts unique electronic and steric properties to the molecule, making it particularly useful in organic synthesis and as a precursor for developing novel compounds with tailored functionalities. The presence of multiple electronegative substituents such as fluorine and nitro groups enhances the compound's reactivity, enabling diverse chemical transformations that are essential for pharmaceutical applications.

In recent years, 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene has been extensively studied for its potential applications in medicinal chemistry. The compound's structural motifs are reminiscent of many biologically active molecules, suggesting its utility as a building block for drug discovery programs. Specifically, the fluoro substituent is known to influence metabolic stability and binding affinity, while the nitro group can serve as a handle for further functionalization through reduction or coupling reactions. These features make it an attractive candidate for developing new therapeutic agents targeting various diseases.

One of the most compelling aspects of 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene is its role in synthesizing advanced materials with exceptional properties. The trifluoromethyl group, in particular, is renowned for its ability to enhance thermal stability, lipophilicity, and electron-withdrawing effects in organic compounds. These characteristics are highly desirable in the development of agrochemicals, liquid crystals, and organic electronics. Researchers have leveraged these properties to create novel polymers and coatings that exhibit superior performance under harsh conditions.

Recent advancements in computational chemistry have further highlighted the significance of 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene as a key intermediate. High-throughput virtual screening (HTVS) studies have demonstrated its potential as a scaffold for inhibiting enzymes involved in inflammatory pathways. The nitro group's ability to participate in redox reactions provides an additional layer of complexity that can be exploited to design molecules with enhanced bioavailability and target specificity. These findings underscore the compound's versatility and its promise in addressing unmet medical needs.

The synthesis of 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene typically involves multi-step organic reactions that require precise control over reaction conditions. Common synthetic routes include halogenation followed by nucleophilic substitution or cross-coupling reactions to introduce the desired substituents at specific positions on the benzene ring. The use of advanced catalytic systems has improved the efficiency and scalability of these processes, making it feasible to produce larger quantities of the compound for industrial applications.

In conclusion, 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene (CAS No. 646054-51-5) represents a fascinating example of how structural engineering can lead to compounds with multifaceted applications. Its unique combination of electronic and steric properties positions it as a valuable asset in both pharmaceutical research and materials science. As our understanding of molecular interactions continues to evolve, it is likely that this compound will play an increasingly important role in developing next-generation therapeutics and advanced materials.

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