26204-18-2

Basic information

• Product Name: P-XYLENE-A,A,A-D3
• Synonyms: P-XYLENE-ALPHA,ALPHA,ALPHA-D3;P-XYLENE-A,A,A-D3
• CAS NO: 26204-18-2
• Molecular Formula: C₈H₁₀
• Molecular Weight: 109.183485334
• Mol File: 26204-18-2.mol

Chemical Properties

• Boiling Point: 139.61 °C at 760 mmHg
• Flash Point: 27.222 °C
• Appearance: /
• Density: 0.895 g/cm³
• CAS DataBase Reference: P-XYLENE-A,A,A-D3(CAS DataBase Reference)
• NIST Chemistry Reference: P-XYLENE-A,A,A-D3(26204-18-2)
• EPA Substance Registry System: P-XYLENE-A,A,A-D3(26204-18-2)

Safety Data

• Hazardous Substances Data: 26204-18-2(Hazardous Substances Data)

Usage

Uses

Used in Research and Development:
P-XYLENE-A,A,A-D3 is used as a research compound for the purpose of studying and understanding specific chemical reactions and processes. Its isotopic labeling enables researchers to track and analyze these reactions more accurately, leading to a better understanding of the underlying mechanisms and potential applications.
Used in Chemical Analysis:
In the field of chemical analysis, P-XYLENE-A,A,A-D3 serves as a valuable tool for identifying and quantifying specific compounds in complex mixtures. Its isotopic labeling allows for the differentiation between similar compounds, providing more accurate and reliable results in analytical studies.
Used in Pharmaceutical Research:
P-XYLENE-A,A,A-D3 is used as a research compound in the pharmaceutical industry for the development of new drugs and therapies. Its isotopic labeling can help researchers understand the interactions between drugs and their target molecules, leading to the design of more effective and targeted treatments.
Used in Environmental Studies:
In environmental science, P-XYLENE-A,A,A-D3 can be employed as a tracer compound to study the behavior and fate of pollutants in the environment. Its isotopic labeling allows for the tracking of specific contaminants, providing valuable insights into their distribution, transport, and potential impacts on ecosystems.
Used in Material Science:
P-XYLENE-A,A,A-D3 can be utilized in material science research to study the properties and behavior of various materials. Its isotopic labeling can help researchers understand the molecular interactions and structural characteristics of materials, leading to the development of new materials with improved properties and performance.

Upstream product

• 15199-43-6 d6-dimethyl sulfate 
• 106-43-4 para-chlorotoluene 
• 73900-07-9 trifluoromethanesulfonic acid [D₃]methyl ester 
• 108-88-3 toluene 
• 865-50-9 iodomethane-d3 
• 5720-05-8 4-methylphenylboronic acid 
• 40662-66-6 <α,α-2H2>-4-methylbenzyl alcohol 
• 99-75-2 4-methyl-benzoic acid methyl ester 
• 33712-36-6 <α,α-2H2>-4-methylbenzyl chloride 
• 106-38-7 para-bromotoluene 

Downstream Products

• 1263090-45-4 C₁₂H₁₃⁽²⁾H₃O 
• 1263090-44-3 C₁₂H₁₃⁽²⁾H₃O 
• 1011480-99-1 C₆₈H₇⁽²⁾H₃ 
• 1011480-97-9 C₆₈H₇⁽²⁾H₃ 
• 13277-99-1 4-methylbenzaldehyde-α-d₁ 
• 77765-24-3 p-(trideuteriomethyl)benzaldehyde 
• 203579-68-4 2-methyl-5-trideuteriomethyl-1,4-benzoquinone 

Relevant articles and documents

SOLUTION ELECTRON AFFINITY CHANGES VIA THE DEUTERATION OF THE METHYL GROUPS OF p-XYLENE

EPR techniques, including spectral double integration, were utilized to measure the equilibrium constants in dimethoxyethane at 195 K for electron transfer between perdeuteriated p-xylene and xylene, α-d3-p-xylene and α,α'-d6-p-xylene.The results, coupled

Evidence for an intermediate in the methylation of CB11H 12- with methyl triflate: Comparison of electrophilic substitution in cage boranes and in arenes

The trideuteriomethylation of BH vertices in CB11H 12- and its derivatives with CD3OTf (OTf=triflate, trifluoromethanesulfonate) yields a mixture of B-CD3 and B-CHD2 substitution products, thus demonstrating the intermediacy of a species with a long enough lifetime for hydrogen scrambling between the boron vertex and the methyl substituent. No such scrambling is observed if CD3OTf is used to methylate toluene. According to density functional theory calculations, the intermediate in BH vertex methylation is a three-center bonded σadduct of a methyl cation to the BH bond and the proton scrambling occurs via a transition structure containing a distorted square-pyramidal methane attached axially to a naked boron vertex. The subsequent proton or deuteron loss is presently not understood in detail. A general comparison of electrophilic substitution on closo-boranes and arenes is provided and similarities as well as differences are discussed. A recalculation of the optimized geometry of the CB11Me12. radical produced a second Jahn-Teller distorted minimum and resulted in a somewhat improved agreement between calculated and measured proton hyperfine coupling constants. Scrambled protons: Methylation of HCB11H 12- and similar anions with deuterated methyl triflate (CD3OTf) produces a mixture of CD3- and CHD 2-substituted anions (see scheme), thus demonstrating that the reaction mechanism involves an intermediate in which protons can scramble. A comparison with electrophilic substitution on arenes shows similarities and differences. Copyright

Stereoselection in the corey-bakshi-shibata reduction: Insight from kinetic isotope effects and transition-structure modeling

Flexible but demanding: Significant steric demand is isolated to the small (iPr) substituent in the oxazaborolidine-catalyzed borane (CBS) reduction of 2',5'-dimethylisobutyrophenone. Computed transition-structure models (see picture) demonstrate that nea

Cationic intermediates in Friedel-Crafts acylation: Structural information from theory and experiment

Experimentally-determined intramolecular and intermolecular deuterium kinetic isotope effects and computational studies imply three possible kinetic scenarios for the Friedel-Crafts acylation of xylene. The influence of the structural and energetic proper

Chemical pressure effect by selective deuteration in the molecular-based conductor, 2,5-dimethyl-N,N'-dicyano-p-benzoquinone immine-copper salt, (DMe-DCNQI)2Cu

The mixed-valence copper salt of DMe-DCNQI91, where DMe-DCNQI=2,5-dimethyl-N,N'-dicyano-p-benzoquinone diimine) is a molecular conductor whose electrical and magnetic properties are quite sensitive to pressure.We have performed selective deuteriation of the molecule 1.By control of the position and number of deuterium atoms, the low-pressure region (ca. 500 bar) in the pressure-temperature phase diagram of (1)2Cu was reproduced at ambient pressure.The equivalency of the deuteriation and pressure effects is explained from steric origins; 'contraction' aroused by the slightly shorter C-D bond (steric isotope effect) and 'constriction' by pressure.

Side Chain Hydroxylation of Aromatic Compounds by Fungi. Part 4. Influence of the para Substituent on Kinetic Isotope Effects During Benzylic Hydroxylation by Mortierella isabellina

The benzylic hydroxylation of a series of para-substituted toluenes by the fungus Mortierella isabellina has been studied by using CD3, CHD2, and CH2D methyl labelled substrates.Inter- and intramolecular primary and secondary deuterium kinetic isotope effect ratios have been determined: the intermolecular primary effects are maximal with strongly electron-withdrawing para substituents (R = CN and CF3), while the intramolecular primary effects are minimal for R = H but increase in instances where R is electron donating or withdrawing.These results are interpreted in terms of a dependence of the hydroxylation mechanism on the nature of the para substituent.

INTRAMOLECULAR DEUTERIUM ISOTOPE EFFECTS IN THE META PHOTOCYCLOADDITION OF AROMATIC COMPOUNDS TO ALKENES.

The effect of substitution of hydrogen by deuterium in some aromatic compounds on product distributions in the meta photocycloaddition to alkenes was investigated.The isotope effects found are in agreement with a polar mechanism.