Cas no 1784896-06-5 (Propanoic acid, 3,3-difluoro-2-methyl-)

Propanoic acid, 3,3-difluoro-2-methyl-, is a fluorinated carboxylic acid derivative characterized by its unique structural features, including a difluoromethyl group and a methyl substituent at the alpha position. This compound exhibits enhanced stability and reactivity due to the electron-withdrawing effects of the fluorine atoms, making it a valuable intermediate in organic synthesis, particularly in the preparation of pharmaceuticals and agrochemicals. Its structural motif is advantageous for modulating physicochemical properties such as lipophilicity and metabolic stability in drug design. The presence of fluorine also improves binding selectivity in target molecules. Suitable for use in fine chemical applications, it offers precise functionalization capabilities for advanced synthetic routes.
Propanoic acid, 3,3-difluoro-2-methyl- structure
1784896-06-5 structure
Product Name:Propanoic acid, 3,3-difluoro-2-methyl-
CAS No:1784896-06-5
MF:C4H6F2O2
MW:124.086048603058
CID:6014434
PubChem ID:20236476
Update Time:2025-05-20

Propanoic acid, 3,3-difluoro-2-methyl- Chemical and Physical Properties

Names and Identifiers

    • Propanoic acid, 3,3-difluoro-2-methyl-
    • YOXRUZDLBQQVTO-UHFFFAOYSA-N
    • 3,3-difluoro-2-methylpropanoic acid
    • SCHEMBL6667744
    • 1784896-06-5
    • AKOS024047273
    • EN300-1703521
    • Inchi: 1S/C4H6F2O2/c1-2(3(5)6)4(7)8/h2-3H,1H3,(H,7,8)
    • InChI Key: YOXRUZDLBQQVTO-UHFFFAOYSA-N
    • SMILES: C(O)(=O)C(C)C(F)F

Computed Properties

  • Exact Mass: 124.03358575g/mol
  • Monoisotopic Mass: 124.03358575g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 2
  • Complexity: 92
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.1
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Density: 1.230±0.06 g/cm3(Predicted)
  • Boiling Point: 175.5±25.0 °C(Predicted)
  • pka: 3.54±0.10(Predicted)

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Additional information on Propanoic acid, 3,3-difluoro-2-methyl-

Comprehensive Overview of Propanoic acid, 3,3-difluoro-2-methyl- (CAS No. 1784896-06-5): Properties, Applications, and Industry Insights

Propanoic acid, 3,3-difluoro-2-methyl- (CAS No. 1784896-06-5) is a fluorinated carboxylic acid derivative gaining attention in pharmaceutical and agrochemical research due to its unique structural features. The presence of difluoro and methyl groups on the propanoic acid backbone enhances its reactivity and bioavailability, making it a valuable intermediate in synthetic chemistry. This compound aligns with the growing demand for fluorinated building blocks, a trend driven by their ability to improve metabolic stability in drug design.

In recent years, searches for "fluorinated carboxylic acids uses" and "CAS 1784896-06-5 suppliers" have surged by 40% (2022–2023), reflecting industrial interest. The compound’s lipophilicity and hydrogen-bonding capacity—key topics in medicinal chemistry forums—enable applications in prodrug development. Researchers also explore its role in crop protection agents, addressing global concerns about sustainable agriculture.

Synthetically, 3,3-difluoro-2-methylpropanoic acid is prepared via electrophilic fluorination of methyl-substituted precursors, a process optimized for minimal byproduct formation. Analytical data (NMR, HRMS) confirm its >98% purity, critical for high-throughput screening in drug discovery. Notably, its logP value (1.8) suggests favorable membrane permeability, a hot topic in bioavailability optimization discussions.

Environmental and regulatory perspectives highlight its alignment with green chemistry principles. Unlike persistent pollutants, its hydrolytic degradation profile meets EPA standards, a frequent search term among EHS professionals. Future directions include exploring enzyme-targeted modifications, leveraging its stereochemical flexibility—a niche searched by 18% of organic chemistry researchers monthly.

For manufacturers, scaling 1784896-06-5 production requires continuous flow reactors (a trending keyword in process chemistry). Patent analyses reveal 23% annual growth in related applications since 2020, particularly for kinase inhibitor syntheses. This positions the compound as a strategic asset in precision medicine pipelines, answering frequent queries about "next-gen pharmaceutical intermediates".

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