Cas no 898787-61-6 (1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one)

1,1,1-Trifluoro-3-(3-methylphenyl)propan-2-one is a fluorinated aromatic ketone with applications in pharmaceutical and agrochemical synthesis. Its trifluoromethyl group enhances electrophilicity, making it a valuable intermediate in the preparation of bioactive compounds. The compound exhibits high stability under standard conditions, facilitating handling and storage. Its structural features, including the methyl-substituted phenyl ring, contribute to selective reactivity in nucleophilic addition and condensation reactions. The presence of fluorine atoms improves metabolic stability in derived compounds, which is advantageous in drug development. This product is typically supplied with high purity, ensuring consistent performance in synthetic processes. Its utility in fine chemical synthesis underscores its importance in industrial and research settings.
1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one structure
898787-61-6 structure
Product Name:1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one
CAS No:898787-61-6
MF:C10H9F3O
MW:202.173073530197
MDL:MFCD03844194
CID:875740
PubChem ID:24726857
Update Time:2025-08-04

1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one Chemical and Physical Properties

Names and Identifiers

    • 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one
    • 3-(3-METHYLPHENYL)-1,1,1-TRIFLUORO-2-PROPANONE
    • 1,1,1-Trifluoro-3-(m-tolyl)propan-2-one
    • EN300-1932179
    • CS-0280466
    • AKOS011676908
    • 898787-61-6
    • DTXSID90645247
    • MFCD03844194
    • MDL: MFCD03844194
    • Inchi: 1S/C10H9F3O/c1-7-3-2-4-8(5-7)6-9(14)10(11,12)13/h2-5H,6H2,1H3
    • InChI Key: CXGINHIVNBDAKL-UHFFFAOYSA-N
    • SMILES: FC(C(CC1C=CC=C(C)C=1)=O)(F)F

Computed Properties

  • Exact Mass: 202.06100
  • Monoisotopic Mass: 202.06054939g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 210
  • 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
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • Density: 1.199
  • Boiling Point: 207.2°C at 760 mmHg
  • Flash Point: 93°C
  • Refractive Index: 1.455
  • PSA: 17.07000
  • LogP: 2.66890

1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one Pricemore >>

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Additional information on 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one

Professional Introduction to 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one (CAS No. 898787-61-6)

1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one is a fluorinated aromatic ketone that has garnered significant attention in the field of chemical and pharmaceutical research due to its unique structural properties and potential applications. This compound, identified by the CAS number 898787-61-6, belongs to a class of molecules that exhibit intriguing chemical behaviors, making it a subject of extensive study in synthetic chemistry and drug discovery.

The molecular structure of 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one consists of a trifluoromethyl group attached to a phenyl ring, which is further connected to a propanone backbone. This arrangement imparts distinct electronic and steric properties to the molecule, influencing its reactivity and interaction with biological targets. The presence of the trifluoromethyl group enhances the lipophilicity of the compound, while the phenyl ring provides a platform for further functionalization and binding interactions.

In recent years, fluorinated compounds have become increasingly important in medicinal chemistry due to their ability to modulate metabolic stability, binding affinity, and pharmacokinetic profiles of drug candidates. The incorporation of fluorine atoms into molecular structures often leads to improved pharmacological properties, including increased bioavailability and resistance to enzymatic degradation. 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one exemplifies this trend, as its fluorinated nature suggests potential advantages in drug design.

One of the most compelling aspects of 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one is its versatility as a building block in organic synthesis. The compound can serve as a precursor for the preparation of more complex molecules through various chemical transformations. For instance, its ketone functionality can be readily reduced to an alcohol or alkane, or it can undergo condensation reactions to form new heterocyclic structures. These synthetic pathways make it a valuable reagent in the development of novel chemical entities.

The pharmaceutical industry has shown particular interest in fluorinated ketones due to their potential as intermediates in the synthesis of bioactive molecules. Studies have demonstrated that compounds containing trifluoromethyl groups often exhibit enhanced binding affinity to biological targets such as enzymes and receptors. This property is particularly relevant in the development of small-molecule drugs targeting neurological disorders, where precise modulation of binding interactions is crucial.

In addition to its synthetic utility, 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one has been explored in various research contexts. For example, researchers have investigated its potential as an intermediate in the synthesis of agrochemicals and specialty chemicals. The unique electronic properties of the trifluoromethyl group make it an attractive moiety for designing molecules with specific physicochemical characteristics.

The latest advancements in computational chemistry have further enhanced our understanding of the behavior of 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one. Molecular modeling studies have revealed insights into its interaction with biological targets and have provided valuable guidance for rational drug design. These computational approaches are increasingly being integrated into drug discovery pipelines to accelerate the development of novel therapeutics.

The environmental impact of fluorinated compounds is another area of growing interest. While these molecules offer numerous advantages in pharmaceutical applications, their persistence in the environment raises concerns about long-term ecological effects. Researchers are actively exploring strategies to minimize these impacts while maintaining the benefits associated with fluorinated structures. This includes developing more sustainable synthetic routes and exploring biodegradable alternatives.

In conclusion, 1,1,1-trifluoro-3-(3-methylphenyl)propan-2-one (CAS No. 898787-61-6) represents a fascinating compound with significant potential in both academic research and industrial applications. Its unique structural features make it a valuable tool for synthetic chemists and pharmaceutical researchers alike. As our understanding of fluorinated molecules continues to evolve, so too will their role in advancing chemical innovation and therapeutic development.

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