Benzyl-2,3,4,5,6-d5 Chloride | CAS 68661-11-0

OVERVIEW
Benzyl-2,3,4,5,6-d₅ chloride is a deuterium-labeled aromatic halide consisting of a benzyl chloride framework in which all five aromatic hydrogen atoms are replaced by deuterium. This isotopically labeled compound retains the chemical and physical behavior of benzyl chloride while exhibiting a +5 Da mass increase, making it particularly useful in mass spectrometric and NMR-based analytical studies. The compound’s reactive benzylic chloride functionality and isotopic substitution make it a versatile building block in synthetic, mechanistic, and tracer-based research.

At ResolveMass Laboratories Inc., Benzyl-2,3,4,5,6-d₅ chloride is produced under precise isotopic control and high-purity standards to ensure consistent deuterium enrichment, stability, and reproducibility across analytical and research applications. It is widely employed in organic synthesis, isotope-dilution quantification, and metabolic tracing studies.

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CHEMICAL INFORMATION

• Name: Benzyl-2,3,4,5,6-d5 Chloride | CAS 68661-11-0

• Molecular Formula: C₇D₅Cl

• Molecular Weight: 131.61 g/mol

• CAS Number: 68661-11-0

• Isotopic Enrichment: ≥98 atom % D

• Stability: Stable under standard laboratory conditions; hydrolyzes slowly in the presence of moisture to benzyl alcohol-d₅

The replacement of aromatic hydrogen atoms with deuterium enhances molecular stability and allows for clear isotopic distinction in analytical studies, while retaining identical reactivity at the benzylic carbon center.

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APPLICATIONS  OF  Benzyl-2,3,4,5,6-d5 Chloride | CAS 68661-11-0

1. Internal Standard for GC-MS and LC-MS Analysis:
Benzyl-2,3,4,5,6-d₅ chloride serves as a deuterated internal standard in chromatographic mass spectrometry. Its +5 Da mass difference relative to benzyl chloride enables accurate quantification and calibration without interference from naturally occurring compounds. It is commonly used in environmental, industrial, and pharmaceutical sample analyses.

2. Reference Compound for NMR Spectroscopy:
The deuterium-substituted aromatic ring minimizes proton signals, providing a simplified ^1H NMR spectrum and facilitating ^13C or ^2H NMR analysis. It is also useful for solvent suppression studies, chemical shift calibration, and evaluating isotopic substitution effects on aromatic ring systems.

3. Precursor for Deuterated Organic Synthesis:
The reactive –CH₂Cl group enables its transformation through substitution or coupling reactions, allowing synthesis of deuterated derivatives such as benzyl alcohol-d₅, benzaldehyde-d₅, and benzylamine-d₅. These products are valuable intermediates in deuterium-labeling experiments and drug metabolism research.

4. Mechanistic and Isotope Effect Studies:
Benzyl-2,3,4,5,6-d₅ chloride is used in studies of reaction kinetics and isotope effects involving benzylic substitution, elimination, and radical mechanisms. The isotopic substitution enables detailed investigation of electron and proton transfer processes, providing insights into reaction pathways and transition states.

5. Environmental Tracing and Analytical Calibration:
Its deuterated label allows use in isotope-dilution techniques for precise environmental monitoring and pollutant tracing. The compound’s stable isotopic identity ensures accurate differentiation from background organochlorine contaminants during instrumental analysis.

6. Material and Surface Science Research:
Deuterated benzyl compounds are utilized in surface adsorption studies and thin-film analysis using neutron reflectometry, where isotopic contrast enhances resolution and structural interpretation.

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ADVANTAGES  of  Benzyl-2,3,4,5,6-d5 Chloride | CAS 68661-11-0

• High Deuterium Enrichment (≥98 atom % D): Ensures reliable isotopic labeling for analytical and synthetic use.

• Distinct Isotopic Mass Shift (+5 Da): Facilitates clear differentiation in mass spectrometric data.

• Chemically Reactive Benzylic Site: Enables synthesis of diverse deuterated intermediates.

• NMR Clarity: Reduced proton interference provides high-resolution spectral data.

• Stable and Reproducible: Maintains isotopic and chemical integrity under proper storage.

• Versatile Applications: Suitable for isotope tracing, kinetic studies, and calibration standards.

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HANDLING

• Work in a fume hood or well-ventilated laboratory to minimize inhalation exposure.

• Avoid contact with skin, eyes, and clothing; wear gloves, goggles, and protective lab attire.

• Prevent exposure to moisture or strong bases to avoid hydrolysis to benzyl alcohol-d₅.

• Use inert atmosphere conditions when handling for prolonged synthetic work..

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QUALITY & ANALYTICAL CHARACTERIZATION
At ResolveMass Laboratories Inc., every batch of Benzyl-2,3,4,5,6-d₅ chloride undergoes rigorous analytical evaluation to ensure consistent isotopic and chemical quality.

Analytical Verification Includes:

• Mass Spectrometry (MS): Confirms molecular ion peak and isotopic pattern corresponding to +5 Da mass increase.

• NMR Spectroscopy (^1H, ^2H, ^13C): Assesses deuterium incorporation and verifies structural fidelity.

• Infrared Spectroscopy (IR): Identifies characteristic C–D stretching frequencies.

• Gas Chromatography (GC): Evaluates purity and stability of the compound.

All analytical documentation, including Certificate of Analysis (COA) and Safety Data Sheet (SDS), is provided for traceability and compliance with laboratory quality standards.

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SUMMARY
Benzyl-2,3,4,5,6-d₅ chloride (CAS 68661-11-0) is a high-purity, isotopically enriched benzyl halide ideal for use in isotope-dilution quantification, NMR reference studies, and synthetic chemistry. Its stable deuterium labeling, high enrichment level, and reactive benzylic chloride site make it a cornerstone compound in deuterium-based research and analytical calibration.

ResolveMass Laboratories Inc. supplies Benzyl-2,3,4,5,6-d₅ chloride with exceptional isotopic precision and verified purity, providing researchers with reliable materials to support advanced analytical, environmental, and mechanistic investigations.

 

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