Cas no 59502-05-5 (Benzyl-d7 chloride)

Benzyl-d7 chloride (C7D7CH2Cl) is a deuterated analog of benzyl chloride, where seven hydrogen atoms are replaced by deuterium. This isotopic labeling enhances its utility in NMR spectroscopy and mass spectrometry, providing distinct spectral signatures for precise tracking in reaction mechanisms and metabolic studies. The compound is particularly valuable in pharmaceutical and chemical research, where deuteration minimizes interference from proton signals, improving analytical clarity. Its high isotopic purity (>98%) ensures reliable results in kinetic and mechanistic investigations. Benzyl-d7 chloride is commonly employed as a precursor in the synthesis of deuterated pharmaceuticals and fine chemicals, offering consistent performance in deuterium incorporation reactions.
Benzyl-d7 chloride structure
Benzyl-d7 chloride structure
Product Name:Benzyl-d7 chloride
CAS No:59502-05-5
MF:C7H7Cl
MW:133.626612901688
CID:375193
PubChem ID:2724149
Update Time:2025-06-08

Benzyl-d7 chloride Chemical and Physical Properties

Names and Identifiers

    • Benzyl-d7 chloride
    • [D7]-benzyl chloride
    • 217336_ALDRICH
    • AC1MC4BU
    • A-Chlorotoluene-d7
    • benzyl chloride d-7
    • benzyl chloride-d7
    • d7-benzyl chloride
    • EINECS 261-790-2
    • perdeuterobenzyl chloride
    • Benzyl chloride-d7, 98 atom % D
    • 1-[chloro(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene
    • SCHEMBL1331649
    • 59502-05-5
    • alpha-Bromo(2H7)toluene
    • DTXSID20208208
    • KCXMKQUNVWSEMD-XZJKGWKKSA-N
    • BENZYL CHLORIDE (D7,98%)(+0.1%PROPYLENE OXIDE)
    • alpha-Chloro(2H7)toluene
    • DB-253919
    • Inchi: 1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1D,2D,3D,4D,5D,6D2
    • InChI Key: KCXMKQUNVWSEMD-XZJKGWKKSA-N
    • SMILES: ClC([2H])([2H])C1C([2H])=C([2H])C([2H])=C([2H])C=1[2H]

Computed Properties

  • Exact Mass: 133.067565
  • Monoisotopic Mass: 133.067565
  • Isotope Atom Count: 7
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 1
  • Complexity: 55.4
  • 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: nothing
  • Topological Polar Surface Area: 0

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.160?g/mL?at 25?°C
  • Melting Point: -43?°C(lit.)
  • Boiling Point: 177-181?°C(lit.)
  • Flash Point: 165?°F
  • Refractive Index: n20/D 1.5374(lit.)
  • Vapor Pressure: No data available

Benzyl-d7 chloride Security Information

Benzyl-d7 chloride Pricemore >>

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Additional information on Benzyl-d7 chloride

Professional Introduction to Benzyl-d7 Chloride (CAS No. 59502-05-5)

Benzyl-d7 chloride, with the chemical formula C8H7Cl, is a deuterated derivative of benzyl chloride. This compound is widely utilized in the field of pharmaceutical research and molecular biology due to its unique properties and applications. The introduction of deuterium atoms (denoted as 'd') into the benzyl group enhances the stability and specificity of the molecule, making it an invaluable tool in synthetic chemistry and drug development.

The CAS number 59502-05-5 uniquely identifies this compound in scientific literature and databases. It is synthesized through a carefully controlled process that ensures high purity and minimal impurities, which are critical for its intended applications. The presence of deuterium atoms not only improves the compound's isotopic purity but also makes it suitable for use in NMR spectroscopy, a technique essential for elucidating molecular structures.

In recent years, Benzyl-d7 chloride has found significant use in the development of novel pharmaceuticals. Its stability under various reaction conditions allows researchers to perform complex synthetic transformations without degradation. This has been particularly beneficial in the synthesis of complex organic molecules, where maintaining structural integrity is paramount.

One of the most notable applications of Benzyl-d7 chloride is in the field of proteomics and protein labeling. Deuterated benzyl groups are often used to modify amino acids in proteins, enabling researchers to study protein dynamics and interactions with greater precision. The isotopic label helps in distinguishing modified proteins from unmodified ones, facilitating detailed structural and functional analyses.

The use of Benzyl-d7 chloride in drug discovery has also been highlighted in several recent studies. For instance, researchers have employed this compound in the synthesis of protease inhibitors, which are crucial for treating various diseases, including cancer and HIV. The deuterated benzyl group enhances the binding affinity and selectivity of these inhibitors, leading to more effective therapeutic outcomes.

In addition to its pharmaceutical applications, Benzyl-d7 chloride plays a vital role in chemical research. It serves as a versatile building block for constructing more complex molecules, including those with potential bioactivity. The ability to incorporate deuterium atoms into organic structures has opened new avenues for developing drugs with improved pharmacokinetic properties.

The synthesis of Benzyl-d7 chloride involves a series of well-defined chemical reactions that ensure high yield and purity. Advanced techniques such as catalytic hydrogenation and distillation are employed to achieve the desired level of deuterium incorporation. These processes are optimized to minimize side reactions, ensuring that the final product meets stringent quality standards.

The impact of Benzyl-d7 chloride on modern chemistry cannot be overstated. Its versatility and reliability have made it an indispensable tool for researchers working in both academic and industrial settings. As new methodologies emerge, the applications of this compound are likely to expand further, driving innovation in drug development and molecular biology.

The future prospects for Benzyl-d7 chloride are promising, with ongoing research exploring its potential in areas such as green chemistry and sustainable practices. By leveraging its unique properties, scientists aim to develop more efficient synthetic routes that reduce waste and energy consumption. This aligns with global efforts to promote environmentally friendly chemical processes.

In conclusion, Benzyl-d7 chloride (CAS No. 59502-05-5) is a cornerstone compound in modern chemical research. Its broad range of applications, from pharmaceutical development to proteomics, underscores its importance in advancing scientific knowledge and innovation. As research continues to evolve, this compound will undoubtedly remain a key player in shaping the future of chemistry and related fields.

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