Cas no 1025992-48-6 (4-(3,5-dichlorophenyl)benzonitrile)

4-(3,5-Dichlorophenyl)benzonitrile is a high-purity organic compound featuring a benzonitrile core substituted with a 3,5-dichlorophenyl group. This structure imparts unique electronic and steric properties, making it valuable as an intermediate in pharmaceutical and agrochemical synthesis. Its dichlorophenyl moiety enhances reactivity in cross-coupling reactions, while the nitrile group offers versatility for further functionalization. The compound exhibits excellent stability under standard conditions, ensuring reliable performance in synthetic applications. Its well-defined molecular architecture makes it suitable for research in material science and medicinal chemistry, particularly in the development of novel heterocyclic compounds. Available in high purity, it meets stringent requirements for advanced chemical synthesis.
4-(3,5-dichlorophenyl)benzonitrile structure
1025992-48-6 structure
Product Name:4-(3,5-dichlorophenyl)benzonitrile
CAS No:1025992-48-6
MF:C13H7Cl2N
MW:248.107381105423
MDL:MFCD20529470
CID:1134261
PubChem ID:9878163
Update Time:2025-10-13

4-(3,5-dichlorophenyl)benzonitrile Chemical and Physical Properties

Names and Identifiers

    • 4-(3,5-dichlorophenyl)benzonitrile
    • 4-cyano-3',5'-dichlorobiphenyl;
    • [1,1'-Biphenyl]-4-carbonitrile, 3',5'-dichloro-
    • MFCD20529470
    • DTXSID20432223
    • 3',5'-DICHLORO-[1,1'-BIPHENYL]-4-CARBONITRILE
    • 1025992-48-6
    • CS-0211184
    • BS-19232
    • MDL： MFCD20529470
    • Inchi： 1S/C13H7Cl2N/c14-12-5-11(6-13(15)7-12)10-3-1-9(8-16)2-4-10/h1-7H
    • InChI Key： BDRRCKFRNRAPCB-UHFFFAOYSA-N
    • SMILES： ClC1C=C(C=C(C=1)C1C=CC(C#N)=CC=1)Cl

Computed Properties

  • Exact Mass: 246.99600
  • Monoisotopic Mass: 246.9955546g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 1
  • Complexity: 265
  • 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: 4.5
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • PSA: 23.79000
  • LogP: 4.53208

4-(3,5-dichlorophenyl)benzonitrile 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%

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4-(3,5-dichlorophenyl)benzonitrile Related Literature

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Additional information on 4-(3,5-dichlorophenyl)benzonitrile

4-(3,5-Dichlorophenyl)Benzonitrile: A Comprehensive Overview

4-(3,5-Dichlorophenyl)Benzonitrile, also known by its CAS registry number CAS No. 1025992-48-6, is a highly specialized organic compound with significant applications in various fields of chemistry and materials science. This compound is characterized by its unique structure, which combines a benzonitrile group with a dichlorophenyl substituent. The presence of the cyano group (-CN) and the chlorinated aromatic ring imparts distinctive chemical properties, making it a valuable molecule in both academic research and industrial applications.

The synthesis of 4-(3,5-Dichlorophenyl)Benzonitrile typically involves multi-step organic reactions, often employing methods such as nucleophilic substitution or coupling reactions. The compound's stability and reactivity make it an ideal candidate for use in the development of advanced materials, particularly in the realm of coordination polymers and metal-organic frameworks (MOFs). Recent studies have highlighted its potential as a building block for constructing porous materials with tailored properties for gas storage and separation.

In terms of chemical properties, 4-(3,5-Dichlorophenyl)Benzonitrile exhibits a high degree of thermal stability, which is crucial for its application in high-temperature environments. Its electronic structure, influenced by the electron-withdrawing cyano group and the electron-donating dichlorophenyl ring, contributes to its unique reactivity in various chemical transformations. This balance of electronic effects makes it a versatile molecule in catalytic processes and organic synthesis.

Recent advancements in computational chemistry have enabled researchers to gain deeper insights into the electronic structure and reactivity of 4-(3,5-Dichlorophenyl)Benzonitrile. Quantum mechanical calculations have revealed that the compound's frontier molecular orbitals are significantly influenced by the substituents on the aromatic rings, which can be exploited to design more efficient catalysts or sensors. These findings underscore the importance of understanding the relationship between molecular structure and function in developing novel applications for this compound.

The application of 4-(3,5-Dichlorophenyl)Benzonitrile extends beyond materials science into the field of medicinal chemistry. Its structural features make it a promising candidate for drug design, particularly in targeting specific biological pathways or enzymes. Researchers have explored its potential as a lead compound in anti-cancer drug development due to its ability to interact with key proteins involved in cell proliferation and apoptosis.

In conclusion, 4-(3,5-Dichlorophenyl)Benzonitrile, with its CAS registry number CAS No. 1025992-48-6, stands as a testament to the ingenuity of modern organic chemistry. Its diverse applications across multiple disciplines highlight its significance as a valuable tool for scientific advancement. As research continues to uncover new properties and functionalities of this compound, it is poised to play an even greater role in shaping future innovations in chemistry and beyond.

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