Cas no 879093-04-6 (1-Chloro-2,5-difluoro-4-methylbenzene)

1-Chloro-2,5-difluoro-4-methylbenzene structure
879093-04-6 structure
Product Name:1-Chloro-2,5-difluoro-4-methylbenzene
CAS No:879093-04-6
MF:C7H5ClF2
MW:162.564408063889
CID:1036666
PubChem ID:59102799
Update Time:2025-11-01

1-Chloro-2,5-difluoro-4-methylbenzene Chemical and Physical Properties

Names and Identifiers

    • 1-Chloro-2,5-difluoro-4-methylbenzene
    • 2,5-Difluoro-4-chlorotoluene
    • 4-CHLORO-2,5-DIFLUORO-TOLUENE
    • Benzene,1-chloro-2,5-difluoro-4-methyl
    • 1-Chloro-2,5-difluoro-4-methyl-benzene
    • AKOS016015059
    • 4-Chloro-2,5-difluorotoluene
    • CS-0211384
    • NTIQFDUFBNLENP-UHFFFAOYSA-N
    • DTXSID00730976
    • MFCD14697982
    • A858063
    • (4-chloro-2,5-difluorophenyl)-methane
    • AM62213
    • 879093-04-6
    • SCHEMBL762587
    • DB-354387
    • MDL: MFCD14697982
    • Inchi: 1S/C7H5ClF2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
    • InChI Key: NTIQFDUFBNLENP-UHFFFAOYSA-N
    • SMILES: ClC1=CC(=C(C)C=C1F)F

Computed Properties

  • Exact Mass: 162.00500
  • Monoisotopic Mass: 162.0047842g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 118
  • 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: 3.1
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • PSA: 0.00000
  • LogP: 2.92660

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1-Chloro-2,5-difluoro-4-methylbenzene Production Method

Additional information on 1-Chloro-2,5-difluoro-4-methylbenzene

Professional Introduction to 1-Chloro-2,5-difluoro-4-methylbenzene (CAS No. 879093-04-6)

1-Chloro-2,5-difluoro-4-methylbenzene, with the chemical formula C?H?ClF?, is a fluorinated aromatic compound that has garnered significant attention in the field of pharmaceutical and agrochemical research. This compound belongs to a class of molecules characterized by the presence of both chlorine and fluorine substituents on a benzene ring, which imparts unique electronic and steric properties. The molecular structure of 1-Chloro-2,5-difluoro-4-methylbenzene makes it a valuable intermediate in the synthesis of various biologically active agents.

The CAS number 879093-04-6 is a unique identifier that distinguishes this compound from others in chemical databases. This numbering system ensures precise identification and tracking of chemical substances in research, industrial, and regulatory contexts. The compound's nomenclature follows the IUPAC (International Union of Pure and Applied Chemistry) standards, which are essential for maintaining consistency and clarity in scientific communication.

One of the most compelling aspects of 1-Chloro-2,5-difluoro-4-methylbenzene is its role as a precursor in the development of novel pharmaceuticals. The fluorine atoms in its structure contribute to increased metabolic stability and lipophilicity, which are critical factors in drug design. Recent studies have highlighted the compound's potential in the synthesis of kinase inhibitors, which are widely used in cancer therapy. The chlorine substituent further enhances reactivity, allowing for diverse functionalization pathways that can lead to the discovery of new therapeutic agents.

In recent years, there has been a surge in research focused on fluorinated aromatic compounds due to their promising biological activities. The 1-Chloro-2,5-difluoro-4-methylbenzene molecule has been explored in several cutting-edge studies aimed at developing next-generation antiviral and antibacterial drugs. Its unique electronic properties make it an excellent candidate for designing molecules that can interact with biological targets with high specificity. This has led to its incorporation into various high-throughput screening campaigns as a scaffold for drug discovery.

The synthetic pathways for 1-Chloro-2,5-difluoro-4-methylbenzene involve multi-step reactions that often require careful optimization to achieve high yields and purity. Advanced synthetic techniques, such as cross-coupling reactions and palladium-catalyzed transformations, have been employed to introduce the desired substituents onto the benzene ring. These methods not only highlight the versatility of the compound but also showcase the advancements in synthetic organic chemistry that enable the creation of complex molecular architectures.

From an industrial perspective, the production of 1-Chloro-2,5-difluoro-4-methylbenzene must adhere to stringent quality control measures to ensure consistency across batches. Analytical techniques such as gas chromatography-mass spectrometry (GC-MS) and nuclear magnetic resonance (NMR) spectroscopy are routinely used to confirm its identity and purity. These analytical methods are crucial for meeting regulatory requirements and ensuring that the compound performs as expected in subsequent applications.

The pharmaceutical applications of 1-Chloro-2,5-difluoro-4-methylbenzene extend beyond kinase inhibitors. Researchers have also explored its potential in developing antipsychotic and anti-inflammatory drugs. The presence of both chlorine and fluorine atoms allows for selective binding interactions with biological receptors, which is essential for achieving therapeutic efficacy. This has prompted further investigation into its derivatives as potential leads for new drug candidates.

In agrochemical research, 1-Chloro-2,5-difluoro-4-methylbenzene has been utilized as an intermediate in the synthesis of novel pesticides and herbicides. The fluorinated aromatic core provides stability against environmental degradation while maintaining high activity against target pests. This dual benefit makes it an attractive component in formulations designed to enhance crop protection strategies.

The future directions for research on 1-Chloro-2,5-difluoro-4-methylbenzene are promising and multifaceted. Advances in computational chemistry and molecular modeling are expected to accelerate the discovery of new derivatives with enhanced biological activities. Additionally, green chemistry principles are being integrated into synthetic methodologies to reduce environmental impact while maintaining efficiency.

Overall, 1-Chloro-2,5-difluoro-4-methylbenzene (CAS No. 879093-04-6) represents a significant advancement in chemical synthesis and drug development. Its unique properties make it a versatile building block for numerous applications across pharmaceuticals and agrochemicals. As research continues to uncover new possibilities for this compound, it is poised to play an increasingly important role in addressing global health challenges.

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