Aniline-2,3,4,5,6-d5 | CAS 4165-61-1

OVERVIEW
Aniline-2,3,4,5,6-d₅ is a fully deuterated aromatic amine in which all five hydrogen atoms on the benzene ring of aniline are replaced with deuterium. This compound serves as an isotopically labeled analogue of aniline (C₆H₅NH₂), providing a +5 Da molecular mass difference that makes it highly valuable for isotopic labeling, tracer studies, and spectroscopic reference applications.

Because of its preserved chemical reactivity and physical behavior similar to regular aniline, Aniline-d₅ is extensively employed in studies related to chemical kinetics, metabolic tracing, and structural elucidation. The incorporation of deuterium not only aids in distinguishing molecular pathways but also enhances signal clarity in NMR spectroscopy and mass spectrometric analyses.

At ResolveMass Laboratories Inc., Aniline-2,3,4,5,6-d₅ is synthesized with exceptional isotopic enrichment and purity standards, ensuring reproducibility and reliability for advanced analytical and research applications.

CHEMICAL INFORMATION

• Name: Aniline-2,3,4,5,6-d₅;

• Molecular Formula: C₆D₅NH₂

• Molecular Weight: 98.16 g/mol

• CAS Number: 4165-61-1

• Isotopic Enrichment: ≥98 atom % D

Aniline-2,3,4,5,6-d₅ retains the chemical reactivity of aniline while offering the analytical advantage of isotopic differentiation, making it a key reference compound in various scientific disciplines.

APPLICATIONS  OF  Aniline-2,3,4,5,6-d5 | CAS 4165-61-1

1. Isotopic Tracer in Analytical and Biochemical Research:
Aniline-d₅ is extensively used as an isotopic tracer to investigate reaction mechanisms, metabolic pathways, and transformation processes involving aromatic amines. Its stable deuterium atoms provide a reliable isotopic signature for identifying labeled intermediates or products.

2. Internal Standard for Mass Spectrometry (MS):
Due to its +5 Da mass difference, Aniline-d₅ serves as an ideal internal standard in quantitative GC-MS and LC-MS analyses. It helps correct for matrix effects and instrument variability, ensuring accurate quantification of aniline or related compounds in environmental and biological samples.

3. Reference Material in NMR Spectroscopy:
The deuterium labeling minimizes proton interference in ^1H NMR spectra, resulting in clearer baselines and reduced spectral noise. It is also used in ^13C and ^15N NMR studies to characterize aromatic amine derivatives and evaluate isotopic substitution effects on chemical shifts.

4. Synthetic Precursor for Deuterated Derivatives:
Aniline-d₅ is an essential starting material in the synthesis of various deuterated compounds, including pharmaceuticals, dyes, and agrochemicals. These labeled derivatives are used in pharmacokinetic studies, degradation tracking, and reaction monitoring.

5. Mechanistic and Kinetic Isotope Effect (KIE) Studies:
By substituting aromatic hydrogens with deuterium, Aniline-d₅ enables precise evaluation of kinetic isotope effects. It provides valuable data on reaction mechanisms involving electrophilic aromatic substitution, oxidation, and coupling reactions.

6. Calibration and Method Validation:
Analytical laboratories employ Aniline-d₅ for calibration and validation of isotopic analysis instruments. Its well-defined mass and chemical properties make it an excellent reference standard for ensuring analytical reproducibility.

ADVANTAGES  OF  Aniline-2,3,4,5,6-d5 | CAS 4165-61-1

• High Isotopic Enrichment (≥98 atom % D): Ensures strong isotopic labeling and analytical precision.

• Chemical Equivalence to Non-Deuterated Aniline: Enables direct substitution in synthetic and analytical workflows.

• Improved NMR Spectral Clarity: Reduces proton interference for more accurate spectral interpretation.

• Distinct Isotopic Signature (+5 Da): Facilitates unambiguous detection in MS-based studies.

• Stable Under Normal Laboratory Conditions: Offers excellent shelf-life and consistent performance.

• Ideal for Multi-disciplinary Applications: Suitable for analytical chemistry, environmental testing, and pharmaceutical research.

HANDLING:

• Handle under well-ventilated conditions or within a fume hood to avoid inhalation of vapors.

• Avoid skin and eye contact; wear suitable gloves, protective clothing, and eye protection.

• Do not expose to strong oxidizing agents or acids.

• Prevent prolonged exposure to light or elevated temperatures to maintain purity.

QUALITY & ANALYTICAL CHARACTERIZATION
ResolveMass Laboratories Inc. ensures that every batch of Aniline-2,3,4,5,6-d₅ meets rigorous quality control standards for isotopic enrichment, purity, and identity.

Analytical Verification Includes:

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

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

• Infrared Spectroscopy (IR): Detects characteristic N–H and aromatic C–D vibrations.

• Chromatographic Purity (GC): Ensures the absence of non-deuterated impurities.

Each product is provided with a Certificate of Analysis (COA) and Safety Data Sheet (SDS), verifying isotopic enrichment, chemical purity, and structural confirmation.

SUMMARY
Aniline-2,3,4,5,6-d₅ (CAS 4165-61-1) is a high-purity, fully deuterated aromatic amine designed for advanced research in analytical chemistry, isotope labeling, and reaction mechanism studies. Its stable isotopic signature, chemical equivalence to aniline, and exceptional purity make it an indispensable tool for scientists involved in quantitative analysis, tracer experiments, and spectroscopic investigations.

Manufactured by ResolveMass Laboratories Inc., Aniline-d₅ represents a reliable and high-quality standard for laboratories seeking precision, reproducibility, and isotopic consistency in deuterium-labeled research compounds.