Benzoyl-d5 Chloride | CAS 43019-90-5

OVERVIEW
Benzoyl-d₅ chloride is a deuterium-labeled aromatic acid chloride in which all five hydrogen atoms on the benzene ring of benzoyl chloride are replaced with deuterium. This isotopically enriched compound preserves the chemical reactivity of the non-deuterated analogue while providing a +5 Da molecular mass shift, making it ideal for isotope-labeling research, spectroscopic reference studies, and mass spectrometric quantification.

As a reactive acyl chloride, Benzoyl-d₅ chloride is extensively used in the synthesis of deuterated amides, esters, and ketones. The introduction of deuterium into the aromatic ring enhances its value as a tracer molecule, enabling precise differentiation and quantification in analytical chemistry and biochemical studies. ResolveMass Laboratories Inc. produces Benzoyl-d₅ chloride under stringent quality standards to ensure high isotopic enrichment, purity, and stability for advanced research applications.

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CHEMICAL INFORMATION

• Name: Benzoyl-d5 Chloride

• Molecular Formula: C₇D₅COCl or C₇D₅ClO

• Molecular Weight: 145.60 g/mol

• CAS Number: 43019-90-5

• Isotopic Enrichment: ≥98 atom % D

• Stability: Moisture-sensitive; decomposes slowly in humid air forming benzoic acid-d₅

This compound’s deuterated aromatic structure and reactive acyl chloride group make it a cornerstone reagent for preparing labeled derivatives in synthetic, analytical, and tracer-based research.

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APPLICATIONS  OF  Benzoyl-d5 Chloride | CAS 43019-90-5

1. Precursor for Deuterated Derivative Synthesis:
Benzoyl-d₅ chloride is widely employed as an acylating agent for synthesizing deuterated amides, esters, and anilides. These derivatives are vital in pharmaceutical and biochemical studies where isotopic labeling is used to trace metabolic pathways or investigate drug stability and degradation mechanisms.

2. Isotopic Standard for Mass Spectrometry:
The +5 Da isotopic mass shift allows Benzoyl-d₅ chloride and its derivatives to serve as precise internal standards in GC-MS and LC-MS analyses. It is used for calibration, quantification, and comparison with unlabeled analogues to ensure analytical accuracy in complex mixtures.

3. Reference Material in NMR Spectroscopy:
Its deuterium-labeled aromatic ring suppresses proton signals in ^1H NMR, yielding simplified spectra and cleaner baselines. It also facilitates detailed ^13C and ^15N NMR analysis of acylated derivatives, aiding in structural elucidation and isotopic ratio determination.

4. Mechanistic and Kinetic Isotope Effect Studies:
Benzoyl-d₅ chloride is used to study kinetic isotope effects (KIE) in acylation reactions, hydrolysis, and electrophilic aromatic substitution. The isotopic substitution allows researchers to examine differences in bond strength, reaction rate, and transition-state energetics.

5. Tracer in Chemical and Environmental Studies:
Due to its isotopic stability and distinct mass profile, Benzoyl-d₅ chloride is applied in tracer studies to monitor acylation processes, environmental degradation, and reaction dynamics in both industrial and environmental systems.

6. Calibration and Validation of Analytical Equipment:
As a stable isotopic standard, it is valuable in validating analytical methods and instrument response for isotopic quantification and comparison between deuterated and non-deuterated compounds.

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ADVANTAGES  OF  Benzoyl-d5 Chloride | CAS 43019-90-5

• High Isotopic Enrichment (≥98 atom % D): Ensures precise isotopic distinction in analytical and synthetic applications.

• Distinct Mass Difference (+5 Da): Provides clear resolution in MS and isotope tracing experiments.

• Chemically Equivalent to Benzoyl Chloride: Maintains identical reactivity for direct substitution in synthetic procedures.

• Enhanced Spectral Clarity: Deuteration minimizes proton interference in NMR spectra.

• Reactive Acyl Chloride Functionality: Enables synthesis of a wide range of labeled derivatives.

• Stable and Reproducible Quality: Manufactured under controlled conditions to ensure high isotopic and chemical purity.

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HANDLING

• Handle under a dry, inert atmosphere such as nitrogen or argon.

• Avoid contact with moisture, as hydrolysis forms benzoic acid-d₅ and releases HCl gas.

• Use gloves, goggles, and appropriate protective clothing during handling.

• Perform all operations in a well-ventilated fume hood.

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QUALITY & ANALYTICAL CHARACTERIZATION
ResolveMass Laboratories Inc. ensures superior isotopic and chemical purity in every batch of Benzoyl-d₅ chloride through comprehensive quality control testing.

Analytical Verification Includes:

• Mass Spectrometry (MS): Confirms molecular ion peak and +5 Da isotopic mass shift.

• NMR Spectroscopy (^1H, ^2H, ^13C): Validates deuterium incorporation and molecular integrity.

• Infrared Spectroscopy (IR): Identifies characteristic C=O and C–D stretching vibrations.

• Gas Chromatography (GC): Ensures chemical purity and consistency across batches.

Each product is supplied with a Certificate of Analysis (COA) and Safety Data Sheet (SDS), documenting isotopic enrichment, purity, and analytical validation to guarantee compliance with research-grade standards.

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SUMMARY
Benzoyl-d₅ chloride (CAS 43019-90-5) is a high-purity, isotopically labeled aromatic acyl chloride designed for advanced analytical, synthetic, and mechanistic research. Its reactive acyl chloride group, coupled with full deuteration of the aromatic ring, makes it a versatile reagent for preparing labeled derivatives and studying isotopic effects in organic reactions.

ResolveMass Laboratories Inc. provides Benzoyl-d₅ chloride with exceptional isotopic enrichment and purity, supporting precise analytical calibration, deuterated compound synthesis, and kinetic isotope investigations across scientific and industrial research domains.