TOLUENE-D8 CAS 2037-26-5

TOLUENE-D8,Also known as deuterated toluene or toluene-d8, it is a chemical substance that appears as a colorless liquid. Molecular formula: C7D8, CAS: 2037-26-5. It does not decompose and has no known hazardous reactions when used and stored according to specifications. Contact with oxides, acids, halogenated compounds, etc. should be avoided to prevent chemical reactions. Can be used as a reagent to determine the strength of magnetic interactions, the geometric structure of hydrogen bonds, and their relationship with solvent polarity. Due to its specific isotopic composition, it can also be used as an internal standard for quantitative determination in chemical analysis. In addition, it can also be used as an intermediate for the preparation of other deuterated compounds. It should also be stored in a cool and ventilated warehouse, away from sources of fire and heat.

Additional information of chemical compound:

Deuterated toluene (Toluene-d8, chemical formula C7D8) is an isotopic derivative of toluene, in which all hydrogen atoms in its molecular structure are replaced by deuterium atoms, giving it unique chemical properties. This colorless and flammable liquid has demonstrated irreplaceable value in fields such as nuclear magnetic resonance (NMR) analysis, organic synthesis, environmental monitoring, and biochemical research.

It is one of the most important deuterated solvents in NMR analysis, and its applications cover structural studies from basic organic molecules to complex polymer materials.

Analysis of Organic Molecular Structure

 

As a solvent, it can significantly reduce background hydrogen signal interference and improve the resolution of NMR spectra. For example, in the time history 1H-NMR study of fumarate esters, deuterated toluene as a solvent can clearly capture the dynamic changes of reaction intermediates, providing key data for the study of reaction mechanisms. Its high boiling point (110.6 ℃) makes it suitable for NMR experiments under high temperature conditions, such as high-temperature polymer chain conformation analysis.

Research on Polymer Materials

 

In the structural analysis of poly (methylene) block copolymers, the block length, sequence distribution, and chain end structure can be accurately determined by dissolving the sample and eliminating hydrogen signal interference. Its chemical stability ensures that the solvent does not participate in the reaction during the experimental process, ensuring the reliability of the data.

Research on Nuclear Magnetic Relaxation

 

Its deuterium atom has an extremely low nuclear magnetic relaxation rate and can be used as an ideal internal standard or solvent for studying the effect of intermolecular interactions on relaxation time. For example, in protein ligand binding kinetics studies, deuterated toluene can provide precise relaxation benchmarks to assist in the analysis of binding sites and kinetic parameters.

Not only is it a solvent, but it is also a core raw material for synthesizing deuterated drugs, pesticides, and functional materials. The weak acidity of its methyl unit (pKa ≈ 43) allows it to generate benzyl carbanions under strong alkaline conditions, participating in various nucleophilic substitution reactions.

Deuterium based drug synthesism

 

Deuterated drugs alter metabolic pathways by introducing deuterium atoms, prolonging half-life and reducing side effects. For example, it can be used to synthesize deuterated benzothiazole compounds, which exhibit excellent activity in anti-tumor and antibacterial fields. [D7] -4-nitrotoluene prepared by nitration reaction can be further reduced to obtain deuterated aniline, which is a key intermediate for the synthesis of deuterated antihistamines.

Preparation of deuterated markers

 

In metabolomics research, compounds in specific metabolic pathways can be labeled to track their transformation processes within the organism. For example, deuterated toluene can be oxidized to generate deuterated benzoic acid, which is used to study the glucuronidation metabolic pathway of benzoic acid in the liver.

Synthesis reaction under high temperature conditions

 

The high boiling point (110.6 ℃) of deuterated toluene makes it an ideal solvent for high-temperature reactions. For example, in the preparation of deuterated polystyrene, deuterated toluene can dissolve styrene monomer and maintain the temperature of the reaction system, ensuring that deuterium atoms are uniformly introduced into the polymer chain.

In the field of environmental testing, it has been included in the "HJ 976-2018" standard as a substitute standard solution for solid waste benzene series detection. Its applications include pollution site assessment, water quality monitoring, and analysis of volatile organic compounds (VOCs) in the atmosphere.

Substitute standard solution

 

In gas chromatography-mass spectrometry (GC-MS) analysis, as a substitute, it can correct losses during sample pretreatment and improve quantitative accuracy. For example, when detecting benzene, toluene, and ethylbenzene in soil, adding deuterated toluene can eliminate matrix effect interference and ensure a recovery rate between 90% -110%.

Application of internal standards

 

Its stable isotope characteristics make it an ideal internal standard for GC-MS analysis. When detecting trace benzene derivatives in water, deuterated toluene can correct injection errors and instrument fluctuations, reducing the detection limit to below 0.1 μ g/L.

Biomarker research

 

In biodegradation research, microbial metabolites can be labeled to track carbon source conversion pathways. For example, when studying the degradation of toluene by Pseudomonas aeruginosa, deuterated toluene as the sole carbon source can clarify the generation sequence and enzymatic catalytic mechanism of metabolic intermediates such as benzyl alcohol and phenylacetic acid.

The low toxicity (LD50>2000mg/kg) of biological systems makes it a preferred solvent for biochemical research, especially in protein structure analysis and metabolic pathway studies.

Protein NMR Study

 

Dissolve membrane proteins or hydrophobic peptide segments, reduce hydrogen signal overlap, and improve spectral resolution. For example, in the structural study of G protein coupled receptors (GPCRs), deuterated toluene can be used as a solvent to stabilize the receptor conformation and assist in deciphering its binding mode with ligands.

Metabolic pathway tracing

 

After oral or injection into the organism, specific metabolic enzyme catalyzed reactions can be labeled. For example, when studying the oxidation of toluene by cytochrome P450 (CYP450) enzymes, deuterated toluene can clarify the hydroxylation sites and the proportion of metabolites (such as catechol and epoxides) generated.

Cell culture and toxicity assessment

 

The chemical inertness of deuterated toluene makes it an ideal solvent for cell culture. When evaluating the toxicity of nanomaterials to liver cells, deuterated toluene can dissolve the nanoparticles and maintain cell activity, ensuring that the experimental results reflect the toxicity of the material itself rather than the influence of solvents.

• Skin irritation: This substance may cause skin irritation. When the skin is exposed to this substance for a long time or in large quantities, symptoms such as redness, swelling, itching, and pain may occur. Once skin contact occurs, contaminated clothing should be immediately removed, the skin thoroughly rinsed with soap and water, and medical assistance sought.
• Eye irritation: It may also cause severe eye irritation. After eye contact with the substance, symptoms such as pain, tears, and redness may occur. If the eyes come into contact, immediately separate the eyelids, rinse with flowing water or saline solution, and seek medical attention immediately.
• Inhalation hazard: Inhaling the vapor produced by this substance may cause damage to the respiratory system. Long term or excessive inhalation may cause symptoms such as respiratory irritation and difficulty breathing. If vapor is accidentally inhaled, the patient should be immediately moved to fresh air and seek medical assistance.
• Swallowing hazard: Swallowing this substance may cause damage to the digestive system and even endanger life. If the substance is accidentally swallowed, rinse your mouth immediately, do not induce vomiting, and seek medical attention immediately.
• The impact on fertility and fetuses: Studies have shown that it may be suspected of causing harm to fertility or fetuses. Therefore, pregnant and lactating women should be particularly careful to avoid contact with this substance.
• May cause damage to organs: May cause damage to certain organs of the human body, such as the liver, kidneys, etc. Long term exposure or excessive intake may lead to organ dysfunction or failure.
• Toxic to aquatic organisms: It is toxic to aquatic organisms. If the substance leaks into the environment, it may cause damage to aquatic ecosystems.

To ensure safety during the handling of TOLUENE-D8, the following measures should be taken:

• Storage conditions: It should be sealed and stored in a cool, ventilated warehouse, away from sources of fire and heat.
• The storage temperature should be controlled between 0-6 ° C to ensure its stability.
• Personal protection: When handling, appropriate personal protective equipment such as goggles, gloves, respirators, etc. should be worn. Avoid prolonged or extensive exposure to the substance to reduce potential health hazards.
• Leakage handling: In the event of a leak, emergency measures should be taken immediately, such as cutting off the source of the leak, covering and collecting with sand or dry chemicals, etc. Warning signs should be set up at the leakage site and personnel should be avoided from entering the leakage area.

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