Cas no 40017-76-3 (2,6-Difluorobenzoylacetonitrile)

2,6-Difluorobenzoylacetonitrile is a fluorinated organic compound with the molecular formula C9H5F2NO. It features a benzoylacetonitrile backbone substituted with fluorine atoms at the 2 and 6 positions of the aromatic ring, enhancing its reactivity and selectivity in synthetic applications. This compound is particularly useful as a building block in pharmaceutical and agrochemical synthesis, where its electron-withdrawing fluorine substituents facilitate nucleophilic substitution and cyclization reactions. Its high purity and stability under standard conditions make it a reliable intermediate for fine chemical production. The presence of both carbonyl and nitrile functional groups further expands its utility in heterocyclic and coordination chemistry.
2,6-Difluorobenzoylacetonitrile structure
40017-76-3 structure
Product Name:2,6-Difluorobenzoylacetonitrile
CAS No:40017-76-3
MF:C9H5F2NO
MW:181.138909101486
MDL:MFCD02260806
CID:324699
PubChem ID:12630811
Update Time:2025-05-21

2,6-Difluorobenzoylacetonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(2,6-Difluorophenyl)-3-oxopropanenitrile
    • 2,6-Difluorobenzoylacetonitrile
    • 3-(2',6'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE
    • 2,5-DIFLUORO-BENZAMIDINE
    • 2,6-Difluorophenacyl cyanide
    • 2',6'-Difluorphenacylcyanid
    • AM976
    • PC9044
    • MFCD02260806
    • 2',6'-Difluorobenzoylacetonitrile
    • DTXSID60504998
    • AKOS000168127
    • FT-0604197
    • SCHEMBL7001279
    • Benzenepropanenitrile, 2,6-difluoro-beta-oxo-
    • 1,2-[BIS-(4-TRIFLUOROMETHYL)PHENYL]ETHANE97
    • A6684
    • SY012836
    • 40017-76-3
    • AB93144
    • CS-0314818
    • MDL: MFCD02260806
    • Inchi: 1S/C9H5F2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
    • InChI Key: UFGUAZITUTVDOC-UHFFFAOYSA-N
    • SMILES: FC1C=CC=C(C=1C(CC#N)=O)F

Computed Properties

  • Exact Mass: 181.03400
  • Monoisotopic Mass: 181.03392011g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 235
  • 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: 1.7
  • Topological Polar Surface Area: 40.9?2

Experimental Properties

  • Density: 1.3
  • Boiling Point: 289.9 °C at 760 mmHg
  • Flash Point: 129.2 °C
  • PSA: 40.86000
  • LogP: 2.06118

2,6-Difluorobenzoylacetonitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

2,6-Difluorobenzoylacetonitrile Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
CHENG DOU FEI BO YI YAO Technology Co., Ltd.
ARK-10225-5g
3-(2',6'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE
40017-76-3 95%
5g
$538 2023-09-07
TRC
D445490-250mg
2,6-Difluorobenzoylacetonitrile
40017-76-3
250mg
$ 167.00 2023-09-07
TRC
D445490-2.5g
2,6-Difluorobenzoylacetonitrile
40017-76-3
2.5g
$ 1305.00 2023-09-07
eNovation Chemicals LLC
Y1186212-5g
3-(2,6-Difluorophenyl)-3-oxopropanenitrile
40017-76-3 95%
5g
$865 2024-07-20
Apollo Scientific
PC9044-1g
2,6-Difluorobenzoylacetonitrile
40017-76-3
1g
£540.00 2025-02-22
abcr
AB232620-1 g
2,6-Difluorobenzoylacetonitrile
40017-76-3
1 g
€395.00 2023-07-20
Advanced ChemBlocks
P38301-250MG
2,6-Difluorophenacyl cyanide
40017-76-3 95%
250MG
$100 2023-09-15
Advanced ChemBlocks
P38301-1G
2,6-Difluorophenacyl cyanide
40017-76-3 95%
1G
$215 2023-09-15
Advanced ChemBlocks
P38301-5G
2,6-Difluorophenacyl cyanide
40017-76-3 95%
5G
$730 2023-09-15
1PlusChem
1P00C7K9-500mg
3-(2',6'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE
40017-76-3 97%
500mg
$107.00 2024-05-03

Additional information on 2,6-Difluorobenzoylacetonitrile

Comprehensive Overview of 2,6-Difluorobenzoylacetonitrile (CAS No. 40017-76-3): Properties, Applications, and Industry Trends

2,6-Difluorobenzoylacetonitrile (CAS No. 40017-76-3) is a specialized organic compound widely recognized for its versatile applications in pharmaceuticals, agrochemicals, and advanced material synthesis. With the growing demand for fluorinated compounds in modern chemistry, this molecule has garnered significant attention due to its unique structural features, including the presence of two fluorine atoms and a reactive cyano group. Its molecular formula, C9H5F2NO, highlights its potential as a key intermediate in the synthesis of high-value derivatives.

The compound’s physicochemical properties, such as its melting point, solubility, and stability under various conditions, make it suitable for precision chemical reactions. Researchers often explore its role in cross-coupling reactions and heterocyclic synthesis, which are critical for developing novel drugs and functional materials. Recent studies emphasize its utility in constructing fluorinated heterocycles, a class of compounds increasingly sought after in medicinal chemistry for their enhanced bioavailability and metabolic stability.

In the pharmaceutical industry, 2,6-Difluorobenzoylacetonitrile serves as a precursor for active pharmaceutical ingredients (APIs) targeting CNS disorders and anti-inflammatory agents. Its fluorine substitution pattern is particularly valuable for modulating drug-receptor interactions, a topic frequently searched in AI-driven drug discovery platforms. Additionally, agrochemical formulations leverage its derivatives to develop next-generation pesticides with improved environmental profiles, aligning with global trends toward sustainable agriculture.

From an industrial perspective, the synthesis and scalability of CAS No. 40017-76-3 are subjects of ongoing optimization. Innovations in green chemistry and catalytic processes aim to reduce waste and energy consumption during production, addressing concerns raised by ESG (Environmental, Social, and Governance) frameworks. These advancements resonate with users searching for eco-friendly chemical synthesis methods or cost-effective intermediates.

The analytical characterization of 2,6-Difluorobenzoylacetonitrile typically involves techniques like NMR spectroscopy, HPLC, and mass spectrometry, ensuring purity and consistency for end-use applications. Quality control protocols are critical, as impurities may affect downstream reactions—a common query among process chemists and quality assurance specialists.

Market insights reveal rising demand for fluorine-containing building blocks, driven by their prominence in biodegradable materials and electronic chemicals. As industries pivot toward renewable resources, the role of CAS No. 40017-76-3 in enabling sustainable innovations cannot be overstated. This trend is further amplified by academic and commercial research into high-performance polymers and organic electronics.

In summary, 2,6-Difluorobenzoylacetonitrile exemplifies the intersection of synthetic utility and industrial relevance. Its applications span cutting-edge fields, from precision medicine to smart materials, making it a compound of enduring interest. For researchers and manufacturers alike, understanding its properties and potential is essential to leveraging its full capabilities in a rapidly evolving chemical landscape.

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