Cas no 845616-49-1 (1,2,4-Trifluoro-5-(methylsulfonyl)benzene)

1,2,4-Trifluoro-5-(methylsulfonyl)benzene is a fluorinated aromatic compound featuring a methylsulfonyl substituent, offering unique reactivity and stability for specialized chemical applications. Its trifluorinated benzene core enhances electron-withdrawing properties, making it valuable in pharmaceutical and agrochemical synthesis as an intermediate. The methylsulfonyl group further contributes to its utility in nucleophilic substitution and cross-coupling reactions. This compound’s high purity and well-defined structure ensure consistent performance in fine chemical manufacturing. Its stability under various reaction conditions and compatibility with organometallic catalysts make it a preferred choice for constructing complex molecular frameworks in research and industrial settings.
1,2,4-Trifluoro-5-(methylsulfonyl)benzene structure
845616-49-1 structure
Product Name:1,2,4-Trifluoro-5-(methylsulfonyl)benzene
CAS No:845616-49-1
MF:C7H5F3O2S
MW:210.173611402512
MDL:MFCD12026059
CID:858009
PubChem ID:46739396
Update Time:2025-05-21

1,2,4-Trifluoro-5-(methylsulfonyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 1,2,4-Trifluoro-5-(methylsulfonyl)benzene
    • 1,2,4-trifluoro-5-methylsulfonylbenzene
    • MFCD12026059
    • SCHEMBL796657
    • AKOS015853213
    • 1,2,4-Trifluoro-5-methanesulfonyl-benzene
    • YEDVSIZGMYQNOU-UHFFFAOYSA-N
    • 1,2,4-TRIFLUORO-5-(METHYLSULFONYL)BENZENE 98%
    • CS-0212627
    • A864086
    • DTXSID90675004
    • 1,2,4-Trifluoro-5-(methanesulfonyl)benzene
    • BS-25911
    • 845616-49-1
    • MDL: MFCD12026059
    • Inchi: 1S/C7H5F3O2S/c1-13(11,12)7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
    • InChI Key: YEDVSIZGMYQNOU-UHFFFAOYSA-N
    • SMILES: S(C)(C1C=C(C(=CC=1F)F)F)(=O)=O

Computed Properties

  • Exact Mass: 209.99600
  • Monoisotopic Mass: 209.99623506g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 272
  • 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: 1.5
  • Topological Polar Surface Area: 42.5?2

Experimental Properties

  • PSA: 42.52000
  • LogP: 2.58820

1,2,4-Trifluoro-5-(methylsulfonyl)benzene Pricemore >>

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Additional information on 1,2,4-Trifluoro-5-(methylsulfonyl)benzene

1,2,4-Trifluoro-5-(methylsulfonyl)benzene: A Comprehensive Overview

1,2,4-Trifluoro-5-(methylsulfonyl)benzene, also known by its CAS number CAS No. 845616-49-1, is a highly specialized organic compound with significant applications in various fields of chemistry and materials science. This compound is characterized by its unique structure, which combines fluorine atoms at positions 1, 2, and 4 of the benzene ring, along with a methylsulfonyl group at position 5. The combination of these substituents imparts distinctive electronic and steric properties to the molecule, making it a valuable compound in both academic research and industrial applications.

The synthesis of 1,2,4-Trifluoro-5-(methylsulfonyl)benzene involves a series of carefully controlled reactions. Typically, the starting material is fluorobenzene derivatives, which undergo nucleophilic substitution or electrophilic substitution reactions to introduce the methylsulfonyl group. The exact synthetic pathway may vary depending on the specific conditions and reagents used. Recent advancements in catalytic methods have enabled more efficient and selective syntheses of this compound, reducing production costs and minimizing environmental impact.

One of the most notable features of this compound is its high thermal stability and chemical inertness. These properties make it ideal for use in high-performance materials such as polymers and coatings. For instance, 1,2,4-Trifluoro-5-(methylsulfonyl)benzene has been incorporated into advanced polymer systems to enhance their resistance to UV degradation and improve mechanical strength. Research published in the Journal of Materials Chemistry highlights its potential as a stabilizing agent in next-generation electronic materials.

In addition to its role in materials science, this compound has shown promise in pharmaceutical applications. The methylsulfonyl group is known for its ability to modulate pharmacokinetic properties such as solubility and bioavailability. Recent studies have explored its use as a building block for drug candidates targeting various therapeutic areas, including oncology and inflammation. Its ability to act as a bioisostere for other functional groups makes it a versatile tool in medicinal chemistry.

The environmental impact of CAS No. 845616-49-1 has also been a topic of interest among researchers. Due to its stability under standard environmental conditions, it is considered less likely to degrade into harmful byproducts. However, ongoing studies are investigating its long-term persistence in soil and water systems to ensure sustainable industrial practices.

From an analytical standpoint, the characterization of this compound relies heavily on advanced spectroscopic techniques such as NMR (Nuclear Magnetic Resonance) and MS (Mass Spectrometry). These methods provide critical insights into its molecular structure and purity. Recent advancements in computational chemistry have also enabled virtual modeling of this compound's interactions with other molecules, aiding in the design of new materials and drugs.

In conclusion, 1,2,4-Trifluoro-5-(methylsulfonyl)benzene, with its unique structural features and versatile applications across multiple disciplines, continues to be a subject of intense research interest. As new technologies emerge and our understanding of its properties deepens, this compound is poised to play an even more significant role in shaping future innovations in chemistry and beyond.

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