Cas no 491862-84-1 (3-Fluoro-5-iodotoluene)

3-Fluoro-5-iodotoluene is a halogenated aromatic compound featuring both fluorine and iodine substituents on a toluene backbone. Its molecular structure, characterized by the presence of electron-withdrawing groups, makes it a valuable intermediate in organic synthesis, particularly in cross-coupling reactions such as Suzuki or Sonogashira couplings. The fluorine and iodine moieties enhance reactivity and selectivity, enabling precise functionalization in pharmaceutical and agrochemical applications. The compound's stability under standard conditions ensures ease of handling and storage. Its well-defined reactivity profile and compatibility with diverse reaction conditions make it a preferred choice for researchers developing complex molecular architectures.
3-Fluoro-5-iodotoluene structure
3-Fluoro-5-iodotoluene structure
Product Name:3-Fluoro-5-iodotoluene
CAS No:491862-84-1
MF:C7H6FI
MW:236.025417804718
MDL:MFCD07779015
CID:328714
PubChem ID:12020436
Update Time:2025-05-19

3-Fluoro-5-iodotoluene Chemical and Physical Properties

Names and Identifiers

    • 1-Fluoro-3-iodo-5-methylbenzene
    • 5-Fluoro-3-iodotoluene
    • 3-FLUORO-5-IODOTOLUENE
    • 3-FLUORO-5-METHYLIODOBENZENE
    • 3-FLUORO-5-IODOMETHYLBENZENE
    • Benzene, 1-fluoro-3-iodo-5-methyl-
    • PubChem4547
    • 3-fluoro-1-iodo-5-methylbenzene
    • OIYMMFUTIUURQT-UHFFFAOYSA-N
    • 1-fluoro-3-iodo-5-methyl-benzene
    • Benzene,1-fluoro-3-iodo-5-methyl-
    • SBB098503
    • AM62010
    • AS02075
    • 5-Fluoro-3-iodotoluene, 97%
    • A19637
    • AC-7440
    • DTXSID60475932
    • EN300-206172
    • AC7974
    • SY127952
    • 491862-84-1
    • MFCD07779015
    • AKOS015890066
    • CS-W012881
    • FT-0658763
    • SCHEMBL4385409
    • AS-11100
    • DB-070971
    • 3-Fluoro-5-iodotoluene
    • MDL: MFCD07779015
    • Inchi: 1S/C7H6FI/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
    • InChI Key: OIYMMFUTIUURQT-UHFFFAOYSA-N
    • SMILES: IC1=CC(=CC(C)=C1)F

Computed Properties

  • Exact Mass: 235.95000
  • Monoisotopic Mass: 235.94983g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 0
  • Complexity: 94.9
  • 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
  • Topological Polar Surface Area: 0
  • XLogP3: 3

Experimental Properties

  • Density: 1.773?g/mL?at 25?°C
  • Boiling Point: 207.4±20.0 oC (760 Torr),
  • Flash Point: Fahrenheit: 188.6 ° f < br / > Celsius: 87 ° C < br / >
  • Refractive Index: n20/D 1.577
  • Solubility: Almost insoluble (0.013 g/l) (25 o C),
  • PSA: 0.00000
  • LogP: 2.73870

3-Fluoro-5-iodotoluene Security Information

  • Symbol: GHS06
  • Signal Word:Danger
  • Hazard Statement: H301
  • Warning Statement: P301+P310
  • Hazardous Material transportation number:UN 2810 6.1/PG 3
  • WGK Germany:3
  • Hazard Category Code: 25
  • Safety Instruction: S45
  • Hazardous Material Identification: R25
  • Risk Phrases:R25

3-Fluoro-5-iodotoluene Customs Data

  • HS CODE:2903999090
  • Customs Data:

    China Customs Code:

    2903999090

    Overview:

    2903999090 Other aromatic halogenated derivatives. 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:

    2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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3-Fluoro-5-iodotoluene Related Literature

Additional information on 3-Fluoro-5-iodotoluene

Introduction to 3-Fluoro-5-iodotoluene (CAS No. 491862-84-1)

3-Fluoro-5-iodotoluene, with the chemical identifier CAS No. 491862-84-1, is a fluorinated aromatic compound that has garnered significant attention in the field of pharmaceutical and organic synthesis. This compound serves as a versatile intermediate in the development of various chemical entities, particularly in medicinal chemistry. Its unique structural features, combining a fluorine atom and an iodine substituent on a toluene backbone, make it a valuable building block for constructing more complex molecules.

The significance of 3-Fluoro-5-iodotoluene lies in its ability to participate in a wide range of chemical transformations, including cross-coupling reactions, which are pivotal in modern drug discovery. The presence of both fluorine and iodine atoms provides distinct reactivity profiles, allowing chemists to tailor synthetic pathways for specific applications. For instance, the iodine moiety can be readily displaced by other nucleophiles, while the fluorine atom can influence the electronic properties of the molecule, thereby modulating its biological activity.

In recent years, there has been a surge in research focused on fluorinated aromatic compounds due to their enhanced metabolic stability and improved pharmacokinetic properties. 3-Fluoro-5-iodotoluene exemplifies this trend, as it has been utilized in the synthesis of several lead compounds that exhibit promising biological activity. One notable area of application is in the development of anticancer agents, where fluorinated aromatics have shown efficacy in disrupting key cellular pathways.

Moreover, the compound has found utility in the synthesis of agrochemicals and materials science. The ability to introduce fluorine and iodine substituents at specific positions on the aromatic ring allows for fine-tuning of molecular properties, which is crucial for optimizing performance in these applications. For example, fluorinated aromatic compounds are known to exhibit improved durability and resistance to environmental factors, making them suitable for advanced material formulations.

The synthetic methodologies involving 3-Fluoro-5-iodotoluene have been extensively explored and refined. Recent advances in transition-metal-catalyzed cross-coupling reactions have enabled more efficient and selective transformations, further enhancing the compound's appeal as a synthetic intermediate. These techniques have not only streamlined the production process but also opened up new possibilities for constructing complex molecular architectures.

From a medicinal chemistry perspective, 3-Fluoro-5-iodotoluene has been employed in the development of novel therapeutic agents targeting various diseases. The fluorine atom's ability to influence bioavailability and metabolic stability has been particularly advantageous. Additionally, the iodine substituent provides a handle for further functionalization, allowing for the creation of diverse pharmacophores. This flexibility has led to several patents and publications highlighting its role in drug discovery efforts.

In conclusion, 3-Fluoro-5-iodotoluene (CAS No. 491862-84-1) is a multifaceted compound with broad applications across multiple scientific disciplines. Its unique structural attributes and reactivity make it an indispensable tool for synthetic chemists and pharmaceutical researchers alike. As research continues to uncover new methodologies and applications, the importance of this compound is expected to grow even further.

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