Cas no 1214332-40-7 (2-Fluoro-4-(4-fluorophenyl)benzonitrile)

2-Fluoro-4-(4-fluorophenyl)benzonitrile is a fluorinated aromatic nitrile compound with potential applications in pharmaceutical and agrochemical research. Its structure, featuring dual fluorine substituents and a benzonitrile core, enhances its reactivity and suitability as a versatile intermediate in organic synthesis. The electron-withdrawing properties of the fluorine atoms and nitrile group contribute to its utility in cross-coupling reactions and as a building block for bioactive molecules. Its high purity and stability under standard conditions make it a reliable choice for precision synthesis. This compound is particularly valuable in the development of fluorinated derivatives for medicinal chemistry and material science applications.
2-Fluoro-4-(4-fluorophenyl)benzonitrile structure
1214332-40-7 structure
Product Name:2-Fluoro-4-(4-fluorophenyl)benzonitrile
CAS No:1214332-40-7
MF:C13H7F2N
MW:215.198189973831
MDL:MFCD14699250
CID:1037809
PubChem ID:18344281
Update Time:2025-06-15

2-Fluoro-4-(4-fluorophenyl)benzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3,4'-Difluoro-[1,1'-biphenyl]-4-carbonitrile
    • 3,4'-difluorobiphenyl-4-carbonitrile
    • SCHEMBL12496622
    • BS-20918
    • AKOS016008345
    • 2-Fluoro-4-(4-fluorophenyl)benzonitrile
    • 1214332-40-7
    • 3,4'-Difluoro[1,1'-biphenyl]-4-carbonitrile
    • [1,1'-Biphenyl]-4-carbonitrile, 3,4'-difluoro-
    • DTXSID00592955
    • MFCD14699250
    • MDL: MFCD14699250
    • Inchi: 1S/C13H7F2N/c14-12-5-3-9(4-6-12)10-1-2-11(8-16)13(15)7-10/h1-7H
    • InChI Key: AJEUFKVNYRMLPU-UHFFFAOYSA-N
    • SMILES: FC1=C(C#N)C=CC(=C1)C1C=CC(=CC=1)F

Computed Properties

  • Exact Mass: 215.05500
  • Monoisotopic Mass: 215.05465555g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 1
  • Complexity: 275
  • 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: 3.5
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • PSA: 23.79000
  • LogP: 3.50348

2-Fluoro-4-(4-fluorophenyl)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%

2-Fluoro-4-(4-fluorophenyl)benzonitrile Pricemore >>

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Additional information on 2-Fluoro-4-(4-fluorophenyl)benzonitrile

Introduction to 2-Fluoro-4-(4-fluorophenyl)benzonitrile (CAS No. 1214332-40-7)

2-Fluoro-4-(4-fluorophenyl)benzonitrile (CAS No. 1214332-40-7) is a versatile organic compound that has garnered significant attention in the fields of medicinal chemistry and materials science. This compound, characterized by its unique molecular structure, exhibits a range of properties that make it a valuable intermediate in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. In this comprehensive introduction, we will delve into the chemical properties, synthesis methods, applications, and recent research advancements of 2-Fluoro-4-(4-fluorophenyl)benzonitrile.

The molecular formula of 2-Fluoro-4-(4-fluorophenyl)benzonitrile is C13H8F2N, and its molecular weight is approximately 218.20 g/mol. The compound features a benzonitrile core with two fluorine atoms substituted at specific positions, which significantly influence its chemical reactivity and physical properties. The presence of the fluorine atoms enhances the compound's lipophilicity and metabolic stability, making it an attractive candidate for drug development.

In terms of synthesis, 2-Fluoro-4-(4-fluorophenyl)benzonitrile can be prepared through various routes. One common method involves the reaction of 4-fluorobenzonitrile with 1-fluoro-4-bromobenzene in the presence of a palladium catalyst and a suitable base. This Suzuki coupling reaction is widely used in organic synthesis due to its high efficiency and mild reaction conditions. Another approach involves the arylation of 2-fluorobenzonitrile using a transition metal-catalyzed cross-coupling reaction, such as the Buchwald-Hartwig amination or the Ullmann coupling.

The physical properties of 2-Fluoro-4-(4-fluorophenyl)benzonitrile are well-documented. It is a white crystalline solid with a melting point ranging from 95 to 97°C. The compound is insoluble in water but exhibits good solubility in organic solvents such as dichloromethane, acetone, and dimethyl sulfoxide (DMSO). These solubility characteristics make it suitable for use in various chemical reactions and formulations.

In the realm of medicinal chemistry, 2-Fluoro-4-(4-fluorophenyl)benzonitrile has shown promise as a building block for the development of novel drugs. Its unique structure allows for the modulation of biological activity through subtle changes in functional groups. For instance, recent studies have explored its potential as an inhibitor of specific enzymes involved in disease pathways. One notable application is its use as an intermediate in the synthesis of selective serotonin reuptake inhibitors (SSRIs), which are widely used to treat depression and anxiety disorders.

Beyond pharmaceutical applications, 2-Fluoro-4-(4-fluorophenyl)benzonitrile has found utility in materials science. Its high thermal stability and optical properties make it an attractive candidate for the development of advanced materials such as liquid crystals and organic semiconductors. Researchers have also investigated its use in polymer science, where it can be incorporated into polymer chains to enhance their mechanical and thermal properties.

The environmental impact of 2-Fluoro-4-(4-fluorophenyl)benzonitrile is an important consideration in its industrial applications. Studies have shown that it has low toxicity and minimal environmental persistence when used under controlled conditions. However, proper handling and disposal practices are essential to ensure environmental safety.

In conclusion, 2-Fluoro-4-(4-fluorophenyl)benzonitrile (CAS No. 1214332-40-7) is a multifaceted compound with a wide range of applications in medicinal chemistry and materials science. Its unique chemical structure and favorable physical properties make it a valuable intermediate in various synthetic processes. Ongoing research continues to uncover new uses and optimizations for this compound, further solidifying its importance in modern scientific endeavors.

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