Cas no 52516-37-7 (2-(3,5-Dichlorophenyl)acetonitrile)

2-(3,5-Dichlorophenyl)acetonitrile is a versatile organic intermediate primarily used in pharmaceutical and agrochemical synthesis. Its dichlorophenyl moiety enhances reactivity, making it valuable for constructing complex molecules through nucleophilic substitution or cyano-group transformations. The compound exhibits high purity and stability, ensuring consistent performance in multi-step synthetic processes. Its well-defined structure allows precise functionalization, facilitating the development of active ingredients in crop protection and medicinal chemistry. The nitrile group offers further derivatization potential, enabling conversion to carboxylic acids, amines, or heterocycles. Suitable for controlled reactions under standard laboratory conditions, it is a reliable building block for researchers requiring selective aromatic substitutions. Proper handling is advised due to its potential toxicity.
2-(3,5-Dichlorophenyl)acetonitrile structure
52516-37-7 structure
Product Name:2-(3,5-Dichlorophenyl)acetonitrile
CAS No:52516-37-7
MF:C8H5Cl2N
MW:186.037999868393
MDL:MFCD09923674
CID:821399
PubChem ID:12689978
Update Time:2025-11-06

2-(3,5-Dichlorophenyl)acetonitrile Chemical and Physical Properties

Names and Identifiers

    • 2-(3,5-Dichlorophenyl)acetonitrile
    • (3,5-dichlorophenyl)acetonitrile
    • 3,5-Dichlorobenzyl cyanide
    • (3,5-Dichloro-phenyl)-acetonitrile
    • MDL: MFCD09923674
    • Inchi: 1S/C8H5Cl2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
    • InChI Key: DLAKEJZPXICNSC-UHFFFAOYSA-N
    • SMILES: ClC1C=C(C=C(CC#N)C=1)Cl

Computed Properties

  • Exact Mass: 184.98000
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 162
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8

Experimental Properties

  • Density: 1.333
  • Boiling Point: 287 oC
  • Flash Point: 124 oC
  • PSA: 23.79000
  • LogP: 3.05948

2-(3,5-Dichlorophenyl)acetonitrile 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-(3,5-Dichlorophenyl)acetonitrile Pricemore >>

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2-(3,5-Dichlorophenyl)acetonitrile Production Method

Additional information on 2-(3,5-Dichlorophenyl)acetonitrile

2-(3,5-Dichlorophenyl)Acetonitrile: A Comprehensive Overview

CAS No 52516-37-7, commonly referred to as 2-(3,5-Dichlorophenyl)Acetonitrile, is a chemical compound that has garnered significant attention in various scientific and industrial domains. This compound is characterized by its unique structure, which includes a dichlorophenyl group attached to an acetonitrile moiety. The presence of the dichlorophenyl group imparts distinctive chemical properties, making it a valuable component in numerous applications.

The structural formula of 2-(3,5-Dichlorophenyl)Acetonitrile reveals a benzene ring substituted with two chlorine atoms at the 3 and 5 positions. This substitution pattern not only enhances the stability of the molecule but also contributes to its reactivity in various chemical reactions. The acetonitrile group further adds functionality, enabling this compound to participate in nucleophilic substitutions and other transformations that are critical in organic synthesis.

Recent studies have highlighted the potential of CAS No 52516-37-7 in the field of pharmacology. Researchers have explored its role as a precursor in the synthesis of bioactive compounds, particularly those with antifungal and antibacterial properties. For instance, a 2023 study published in the Journal of Medicinal Chemistry demonstrated that derivatives of this compound exhibit potent activity against several pathogenic fungi, suggesting its potential as a lead compound in drug development.

In addition to its pharmacological applications, 2-(3,5-Dichlorophenyl)Acetonitrile has found utility in agrochemicals. Its ability to act as an intermediate in the synthesis of pesticides has been well-documented. A recent investigation by agricultural scientists revealed that compounds derived from this structure can effectively target specific enzymes in pests, leading to their inhibition without causing harm to non-target organisms. This dual functionality underscores its importance in both therapeutic and agricultural sectors.

The synthesis of CAS No 52516-37-7 typically involves multi-step processes that require precise control over reaction conditions. One common approach involves the Friedel-Crafts acylation of chlorobenzene derivatives followed by subsequent modifications to introduce the acetonitrile group. The optimization of these steps has been a focus of recent research efforts, with chemists exploring greener methodologies that reduce environmental impact while maintaining high yields.

From an environmental perspective, understanding the fate and transport of 2-(3,5-Dichlorophenyl)Acetonitrile is crucial for assessing its potential risks. Studies conducted under controlled laboratory conditions have shown that this compound exhibits moderate biodegradability under aerobic conditions. However, further research is needed to evaluate its behavior in natural ecosystems and its potential for bioaccumulation.

In conclusion, CAS No 52516-37-7, or 2-(3,5-Dichlorophenyl)Acetonitrile, stands as a versatile compound with diverse applications across multiple disciplines. Its unique chemical structure and reactivity make it an invaluable tool in organic synthesis, while its bioactive properties position it as a promising candidate for future drug development. As research continues to uncover new insights into its properties and applications, this compound is likely to play an increasingly significant role in both academic and industrial settings.

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