Cas no 70026-36-7 (Benzeneacetonitrile-d5)

Benzeneacetonitrile-d5 (C6D5CH2CN) is a deuterated analog of benzeneacetonitrile, where five hydrogen atoms are replaced with deuterium. This isotopically labeled compound is widely used as a solvent and intermediate in organic synthesis, particularly in NMR spectroscopy and mass spectrometry applications, where deuterium labeling enhances signal resolution and reduces interference. Its high isotopic purity (>98% D) ensures reliable results in mechanistic studies and kinetic isotope effect investigations. The compound’s stability and compatibility with a range of reaction conditions make it valuable in pharmaceutical and agrochemical research. Benzeneacetonitrile-d5 is typically handled under inert conditions to maintain its integrity.
Benzeneacetonitrile-d5 structure
Benzeneacetonitrile-d5 structure
Product Name:Benzeneacetonitrile-d5
CAS No:70026-36-7
MF:C8H7N
MW:122.178690195084
CID:974530
PubChem ID:10261103
Update Time:2025-05-19

Benzeneacetonitrile-d5 Chemical and Physical Properties

Names and Identifiers

    • phenyl-d5-acetonitrile
    • Benzeneacetonitrile-d5
    • 70026-36-7
    • DTXSID20437394
    • Benzyl-2,3,4,5,6-d5 cyanide
    • Benzyl-2,3,4,5,6- d5-cyanide
    • Benzyl-2,3,4,5,6-d5 cyanide, >=98 atom % D, >=98% (CP)
    • SCHEMBL1332307
    • MFCD01317462
    • 2-(2,3,4,5,6-pentadeuteriophenyl)acetonitrile
    • DB-321386
    • Inchi: 1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2/i1D,2D,3D,4D,5D
    • InChI Key: SUSQOBVLVYHIEX-RALIUCGRSA-N
    • SMILES: N#CCC1C([2H])=C([2H])C([2H])=C([2H])C=1[2H]

Computed Properties

  • Exact Mass: 122.089232957g/mol
  • Monoisotopic Mass: 122.089232957g/mol
  • Isotope Atom Count: 5
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 1
  • Complexity: 114
  • 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: 1.6
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • Density: 1.059?g/mL?at 25?°C(lit.)
  • Melting Point: ?24?°C(lit.)
  • Boiling Point: 233-234?°C(lit.)
  • Flash Point: 215?°F
  • Refractive Index: n20/D 1.521(lit.)

Benzeneacetonitrile-d5 Security Information

Benzeneacetonitrile-d5 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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Additional information on Benzeneacetonitrile-d5

Introduction to Benzeneacetonitrile-d5: Applications and Recent Research Developments

Benzeneacetonitrile-d5, a deuterated derivative of benzeneacetonitrile with the chemical formula C?H?CN-d?, is a valuable compound in the field of chemical and pharmaceutical research. The keyword Benzeneacetonitrile-d5 refers to this specific isotope-labeled compound, which is widely utilized in various scientific applications due to its unique properties. This introduction aims to provide a comprehensive overview of Benzeneacetonitrile-d5, focusing on its chemical characteristics, industrial applications, and recent advancements in research involving this compound.

The molecular structure of Benzeneacetonitrile-d5 consists of a benzene ring substituted with a nitrile group (-CN) and deuterium atoms (d) replacing some of the hydrogen atoms. This modification enhances its suitability for NMR spectroscopy, a technique crucial for determining the molecular structure and dynamics of complex molecules. The deuterated version minimizes interference from hydrogen signals, allowing for clearer and more precise spectral analysis.

In the realm of pharmaceutical research, Benzeneacetonitrile-d5 plays a pivotal role in the synthesis and characterization of active pharmaceutical ingredients (APIs). Its stability under various reaction conditions makes it an ideal solvent and intermediate in organic synthesis. Furthermore, the use of deuterated compounds like Benzeneacetonitrile-d5 helps in studying metabolic pathways and drug degradation processes through isotopic labeling techniques.

One of the most significant applications of Benzeneacetonitrile-d5 is in the field of mass spectrometry (MS). Deuterated compounds are often used as internal standards to improve the accuracy and sensitivity of MS analyses. This is particularly important in metabolomics and proteomics studies, where precise quantification of biomolecules is essential. The unique isotopic signature of Benzeneacetonitrile-d5 allows researchers to differentiate between endogenous and exogenous compounds, facilitating more accurate data interpretation.

Recent research has highlighted the utility of Benzeneacetonitrile-d5 in drug discovery and development. For instance, studies have demonstrated its effectiveness as a solvent in the synthesis of novel heterocyclic compounds, which are known for their diverse biological activities. These compounds often serve as lead structures for developing new therapeutic agents targeting various diseases. The use of Benzeneacetonitrile-d5 ensures high purity and consistency in these synthetic processes, thereby enhancing the reliability of the research outcomes.

The long-tail keyword phrase Benzeneacetonitrile-d5 also encompasses its role in analytical chemistry. Advanced techniques such as liquid chromatography-mass spectrometry (LC-MS) and gas chromatography-mass spectrometry (GC-MS) benefit significantly from the use of deuterated solvents like Benzeneacetonitrile-d5. These techniques are employed for separating and identifying complex mixtures, making them indispensable in environmental monitoring, food safety analysis, and clinical diagnostics.

In addition to its analytical applications, Benzeneacetonitrile-d5 has found utility in materials science. Researchers have explored its use as a precursor in the synthesis of advanced materials such as polymers and coatings. The deuterated version provides insights into reaction mechanisms and polymer degradation processes, contributing to the development of more durable and high-performance materials.

The industrial production of Benzeneacetonitrile-d5 has seen significant advancements in recent years. Innovations in catalytic processes have improved yield and purity, making it more accessible for large-scale applications. These advancements have not only reduced costs but also minimized environmental impact, aligning with global sustainability goals.

The future prospects of Benzeneacetonitrile-d5 are promising, with ongoing research exploring new frontiers in its application. For instance, studies are being conducted to investigate its potential use in green chemistry initiatives, where sustainable solvents are preferred over traditional ones. The deuterated version's compatibility with green chemistry principles makes it an attractive choice for environmentally conscious researchers.

In conclusion, Benzeneacetonitrile-d5 is a versatile compound with wide-ranging applications across multiple scientific disciplines. Its unique properties make it an invaluable tool in pharmaceutical research, analytical chemistry, materials science, and beyond. As research continues to evolve, the importance of compounds like Benzeneacetonitrile-d5 is expected to grow, driving further innovation and discovery.

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