Cas no 771534-56-6 (4-bromo-2,3,5,6-tetradeuterio-benzonitrile)

4-Bromo-2,3,5,6-tetradeuterio-benzonitrile is a deuterated aromatic compound featuring a bromine substituent and a nitrile functional group. The incorporation of deuterium at the 2, 3, 5, and 6 positions enhances its utility in NMR spectroscopy and kinetic studies, where isotopic labeling minimizes interference from proton signals. This compound is particularly valuable in pharmaceutical and agrochemical research as a stable isotopic analog for tracing reaction mechanisms or metabolic pathways. Its high chemical purity and well-defined deuteration pattern ensure reproducibility in synthetic applications. The presence of both bromine and nitrile groups further expands its versatility as a building block in cross-coupling reactions and functional group transformations.
4-bromo-2,3,5,6-tetradeuterio-benzonitrile structure
771534-56-6 structure
Product Name:4-bromo-2,3,5,6-tetradeuterio-benzonitrile
CAS No:771534-56-6
MF:C7H4BrN
MW:186.042007446289
MDL:MFCD08704924
CID:551538
PubChem ID:71309635
Update Time:2025-10-29

4-bromo-2,3,5,6-tetradeuterio-benzonitrile Chemical and Physical Properties

Names and Identifiers

    • Benzonitrile-2,3,5,6-d4,4-bromo- (9CI)
    • 4-Bromobenzo[b]furan
    • 4-bromobenzofuran
    • 4-bromo-benzofuran-5-ol
    • 4-BROMOBENZOFURANE
    • AGN-PC-003ZWL
    • AmbkkkkK710
    • Benzofuran, 4-bromo-
    • SureCN505984
    • 4-bromo-2,3,5,6-tetradeuterio-benzonitrile
    • PB43444
    • 771534-56-6
    • 4-bromo-2,3,5,6-tetradeuteriobenzonitrile
    • 4-Cyanobromobenzene-2,3,5,6-d4
    • 4-Bromobenzonitrile-d4, 98 atom % D
    • P16069
    • 4-Bromobenzonitrile-d4
    • AS-53095
    • HY-W004663S
    • CS-0608603
    • 4-bromo(?H?)benzonitrile
    • 4-BROMO((2)H?)BENZONITRILE
    • MFCD08704924
    • SCHEMBL22800068
    • AKOS037644391
    • DB-316397
    • MDL: MFCD08704924
    • Inchi: 1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H/i1D,2D,3D,4D
    • InChI Key: HQSCPPCMBMFJJN-RHQRLBAQSA-N
    • SMILES: BrC1C([2H])=C([2H])C(C#N)=C([2H])C=1[2H]

Computed Properties

  • Exact Mass: 184.97782g/mol
  • Monoisotopic Mass: 184.97782g/mol
  • Isotope Atom Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 0
  • Complexity: 127
  • 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: 2.6
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • Melting Point: 110-115 °C
  • Boiling Point: 235-237 °C

4-bromo-2,3,5,6-tetradeuterio-benzonitrile Security Information

  • Hazard Category Code: 22
  • Hazardous Material Identification: Xn

4-bromo-2,3,5,6-tetradeuterio-benzonitrile Pricemore >>

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Additional information on 4-bromo-2,3,5,6-tetradeuterio-benzonitrile

Comprehensive Overview of 4-bromo-2,3,5,6-tetradeuterio-benzonitrile (CAS No. 771534-56-6)

4-bromo-2,3,5,6-tetradeuterio-benzonitrile (CAS No. 771534-56-6) is a deuterated aromatic compound that has garnered significant attention in pharmaceutical and agrochemical research due to its unique isotopic labeling properties. The incorporation of deuterium atoms at specific positions enhances the compound's stability and metabolic profile, making it invaluable for drug discovery and mechanistic studies. Researchers are increasingly leveraging deuterated compounds like this to improve the pharmacokinetics of active pharmaceutical ingredients (APIs), addressing key challenges in precision medicine and sustainable chemistry.

The compound’s structure features a benzene ring substituted with a bromine atom and a nitrile group, while the deuterium atoms replace hydrogen at the 2, 3, 5, and 6 positions. This design is pivotal for applications in NMR spectroscopy and mass spectrometry, where deuterium labeling minimizes signal interference and improves analytical accuracy. As the demand for isotopically labeled standards grows in environmental and biomedical testing, 4-bromo-2,3,5,6-tetradeuterio-benzonitrile serves as a critical tool for method validation and quality control.

In recent years, the rise of green chemistry has spurred interest in deuterated compounds as eco-friendly alternatives. Their ability to reduce metabolic degradation pathways aligns with global initiatives to minimize toxic byproducts. Moreover, the compound’s role in proteomics and metabolomics research has expanded, particularly in studies investigating enzyme kinetics and biomarker discovery. These applications resonate with trending searches on platforms like Google Scholar, where queries such as "deuterated benzonitrile applications" or "CAS 771534-56-6 uses" reflect growing academic and industrial curiosity.

Synthetically, 4-bromo-2,3,5,6-tetradeuterio-benzonitrile is prepared through halogenation and deuteration of precursor molecules, often involving palladium-catalyzed cross-coupling reactions. Its purity and isotopic enrichment are rigorously controlled to meet the standards of high-throughput screening and regulatory compliance. The compound’s compatibility with automated synthesis platforms further underscores its relevance in modern drug development pipelines, a topic frequently discussed in AI-driven research forums.

From a commercial perspective, the market for deuterated chemicals is projected to grow at a CAGR of 5.8% through 2030, driven by demand in pharmaceutical labeling and diagnostic imaging. This trend highlights the strategic importance of compounds like 4-bromo-2,3,5,6-tetradeuterio-benzonitrile in advancing personalized therapeutics. As researchers explore its potential in cancer diagnostics and neurodegenerative disease models, the compound continues to bridge gaps between academic innovation and industrial scalability.

In summary, 4-bromo-2,3,5,6-tetradeuterio-benzonitrile (CAS No. 771534-56-6) exemplifies the intersection of isotopic science and applied chemistry. Its versatility in analytical methodologies and therapeutic development positions it as a cornerstone in contemporary scientific endeavors, answering pressing questions in both peer-reviewed literature and real-world applications.

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