Phenol-d6 | CAS 13127-88-3

OVERVIEW of Phenol-d6 | CAS 13127-88-3
Phenol-d₆ is the fully deuterated form of phenol, in which all six hydrogen atoms on the aromatic ring are replaced by deuterium. This isotopic substitution increases the molecular mass by +6 Da while preserving the structural integrity, polarity, and chemical reactivity of standard phenol. Phenol-d₆ is widely used as a stable isotope-labeled reagent in analytical chemistry, spectroscopy, and kinetic isotope studies.

As one of the simplest deuterated aromatic hydroxyl compounds, phenol-d₆ is a valuable standard for NMR spectroscopy, mass spectrometry, and pharmaceutical research, offering precise isotopic control and spectral simplification. It also plays an important role in mechanistic and thermodynamic studies involving hydrogen-bonding and proton transfer processes.

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CHEMICAL INFORMATION

• Name: Phenol-d₆

• Molecular Formula: C₆D₆O

• Molecular Weight: 100.15 g/mol

• CAS Number: 13127-88-3

• Isotopic Enrichment: ≥ 98 atom % D

• Chemical Class: Deuterated aromatic alcohol (phenolic compound)

• Odor: Characteristic phenolic odor

• Stability: Stable under dry, inert conditions; may darken or oxidize upon prolonged air exposure

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APPLICATIONS  of  Phenol-d6 | CAS 13127-88-3

• NMR Spectroscopy:
  Phenol-d₆ is extensively used as a deuterated solvent and reference standard in NMR spectroscopy. It provides a clean background for ¹H NMR and allows analysis of solutes that interact through hydrogen bonding or aromatic interactions.

• Mass Spectrometry & Isotope Labeling:
  Acts as a stable isotope-labeled internal standard for quantitative LC-MS or GC-MS analysis of phenol and related compounds. The +6 Da mass shift allows clear distinction between labeled and unlabeled analytes.

• Kinetic and Mechanistic Studies:
  Used in hydrogen–deuterium exchange (HDX) experiments and kinetic isotope effect (KIE) studies to investigate proton transfer, oxidation–reduction, and aromatic substitution mechanisms.

• Pharmaceutical and Chemical Research:
  Employed in the synthesis of deuterium-labeled intermediates and drugs to study metabolic pathways, oxidation mechanisms, and deuterium retention during catalytic reactions.

• Spectroscopic and Thermodynamic Studies:
  Phenol-d₆ is used to study hydrogen bonding, solvation dynamics, and isotopic effects on vibrational frequencies in IR and Raman spectroscopy.

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ADVANTAGES  of  Phenol-d6 | CAS 13127-88-3

• High isotopic enrichment (≥ 98 atom % D) ensures analytical precision.

• Chemically and physically identical to phenol, maintaining consistent solubility and reactivity.

• Non-radioactive and environmentally safe isotope tracer.

• Simplifies ¹H NMR spectra by eliminating aromatic proton signals.

• Enhances interpretation of hydrogen-bond and proton-exchange studies.

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HANDLING

• Hazards: Toxic and corrosive; may cause burns to skin, eyes, and respiratory tract. Harmful if inhaled or absorbed through skin.

• Precautions: Handle in a fume hood with gloves, goggles, and protective clothing. Avoid exposure to air and light.

• Storage: Store in an inert, dry, and cool environment (2–8 °C) under nitrogen or argon.

• Disposal: Dispose of in accordance with institutional and environmental regulations for hazardous organic chemicals.

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QUALITY & SPECIFICATION

• Chemical Purity: ≥ 98 %

• Isotopic Enrichment: ≥ 98 atom % D

• Water Content: ≤ 0.5 %

• Analytical Verification: Confirmed by ¹H NMR (absence of proton peaks), ²H NMR, LC-MS, and IR spectroscopy

• Appearance: Colorless to pale yellow crystalline solid or viscous liquid

• Documentation: Supplied with Certificate of Analysis specifying isotopic enrichment, purity, and analytical validation

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SUMMARY
Phenol-d₆ (CAS 13127-88-3) is a highly pure, fully deuterated form of phenol used extensively in spectroscopic, analytical, and mechanistic research. Its isotopic labeling provides enhanced accuracy in mass spectrometric quantification, NMR solvent applications, and isotope effect studies. With superior isotopic enrichment and chemical stability, phenol-d₆ remains a cornerstone reagent in both academic and industrial laboratories focused on organic synthesis, kinetics, and molecular characterization.

 

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