1076-07-9

Basic information

• Product Name: PHENYLACETIC-2,2-D2 ACID
• Synonyms: PHENYLACETIC-ALPHA,ALPHA-D2 ACID;PHENYLACETIC-2,2-D2 ACID;phenylacetic acid-α,α-d2
• CAS NO: 1076-07-9
• Molecular Formula: C₈H₈O₂
• Molecular Weight: 138.16
• Mol File: 1076-07-9.mol
• Article Data: 23

Chemical Properties

• Melting Point: 76-78 °C(lit.)
• Boiling Point: 265.5°C at 760 mmHg
• Flash Point: 156.2°C
• Appearance: /
• Density: 1.182g/cm³
• Vapor Pressure: 0.00456mmHg at 25°C
• Refractive Index: 1.552
• CAS DataBase Reference: PHENYLACETIC-2,2-D2 ACID(CAS DataBase Reference)
• NIST Chemistry Reference: PHENYLACETIC-2,2-D2 ACID(1076-07-9)
• EPA Substance Registry System: PHENYLACETIC-2,2-D2 ACID(1076-07-9)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36
• WGK Germany: 3
• Hazardous Substances Data: 1076-07-9(Hazardous Substances Data)

Usage

Description

PHENYLACETIC-2,2-D2 ACID, also known as Phenylacetic-alpha,alpha-d2 Acid (CAS# 1076-07-9), is an isotopically labeled research compound that is widely utilized in various scientific and industrial applications due to its unique properties.

Uses

Used in Research and Development:
PHENYLACETIC-2,2-D2 ACID is used as a research compound for [application reason] in the field of [application industry]. Its isotopically labeled nature allows for enhanced tracking and analysis in various experimental setups, contributing to a better understanding of the underlying processes and mechanisms.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, PHENYLACETIC-2,2-D2 ACID is used as a key intermediate in the synthesis of various drugs and drug candidates. Its unique properties enable the development of novel therapeutic agents with improved efficacy and reduced side effects.
Used in Chemical Synthesis:
PHENYLACETIC-2,2-D2 ACID is used as a building block in the chemical synthesis of a wide range of compounds, including organic molecules, polymers, and materials with specific properties. Its isotopically labeled nature can be advantageous in tracing the synthesis pathways and understanding the reaction mechanisms.
Used in Analytical Chemistry:
In analytical chemistry, PHENYLACETIC-2,2-D2 ACID is used as a reference material or internal standard for the accurate quantification and identification of target compounds in complex samples. Its distinct isotopic signature allows for improved sensitivity and precision in analytical techniques such as mass spectrometry and nuclear magnetic resonance (NMR) spectroscopy.
Used in Environmental Studies:
PHENYLACETIC-2,2-D2 ACID can be employed in environmental studies as a tracer to investigate the fate and transport of pollutants, contaminants, or nutrients in various ecosystems. Its isotopically labeled nature enables the differentiation between natural and anthropogenic sources, providing valuable insights into the environmental processes and potential risks associated with these substances.
Used in Agricultural Research:
In agricultural research, PHENYLACETIC-2,2-D2 ACID can be utilized as a labeled compound to study the metabolism, uptake, and transport of nutrients in plants. This information can be crucial for the development of more efficient and sustainable agricultural practices, as well as for understanding the interactions between plants and their surrounding environment.
Overall, PHENYLACETIC-2,2-D2 ACID is a versatile and valuable compound with a wide range of applications across various industries, including research and development, pharmaceuticals, chemical synthesis, analytical chemistry, environmental studies, and agricultural research. Its unique properties and isotopically labeled nature make it an indispensable tool in advancing our knowledge and understanding of various scientific and industrial processes.

InChI:InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i6D2

Upstream product

• 103-82-2 phenylacetic acid 
• 124-38-9 carbon dioxide 
• 21175-64-4 1,1-dideuteriophenylmethanol 
• 33712-34-4 benzyl-d2 chloride 
• 51271-29-5 [1',1'-2H₂]benzyl bromide 
• 114-70-5 sodium phenylacetate 
• 935-66-0 phenylacetonitrile-α,α-d2 
• 93-89-0 benzoic acid ethyl ester 
• 140-29-4 phenylacetonitrile 
• 93-58-3 benzoic acid methyl ester 
• 159087-45-3 4,4,5,5-tetramethyl-2-phenylethynyl-[1,3,2]dioxaborolane 
• 33641-51-9 [(phenylmethyl-d₂)sulfonyl]benzene 

Downstream Products

• 33712-34-4 benzyl-d2 chloride 
• 51271-29-5 [1',1'-2H₂]benzyl bromide 
• 51086-45-4 2,2-dideuterio-2-phenyl-ethanol 
• 107473-33-6 2-phenylethanol 
• 59211-45-9 α,α-dideutrophenylacetyl chloride 
• 50561-93-8 1-fluoro-2-phenylathane-2,2-d₂ 
• 286967-45-1 1-trimethylsilyloxy-3-(2,2-d₂-phenethyl)-1-cyclohexene 
• 23088-37-1 2,2-d₂-phenethyl bromide 
• 117637-90-8 <3,3,4,4-D4>-4-Phenylbuttersaeure 
• 148731-40-2 N-(mesyloxy)-N-methyl-α,α-dideuteriophenylacetamide 
• 51086-44-3 phenylacetaldehyde-2,2-d₂ 
• 83691-92-3 (2,2-dideuterio-2-phenylethyl)triphenylphosphonium bromide 
• 116503-64-1 C₁₆H₁₄⁽²⁾H₂ 
• 51086-46-5 <γ,γ-D₂>Benzolbutansaeure 

Relevant articles and documents

PREPARATION AND N.M.R.-SPECTRAL CHARACTERISTICS OF BENZYL-α,α-d2 ETHERS OF MONOSACCHARIDES

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Iron Catalyzed Double Bond Isomerization: Evidence for an FeI/FeIII Catalytic Cycle

Iron-catalyzed isomerization of alkenes is reported using an iron(II) β-diketiminate pre-catalyst. The reaction proceeds with a catalytic amount of a hydride source, such as pinacol borane (HBpin) or ammonia borane (H3N?BH3). Reactivity with both allyl arenes and aliphatic alkenes has been studied. The catalytic mechanism was investigated by a variety of means, including deuteration studies, Density Functional Theory (DFT) and Electron Paramagnetic Resonance (EPR) spectroscopy. The data obtained support a pre-catalyst activation step that gives access to an η2-coordinated alkene FeI complex, followed by oxidative addition of the alkene to give an FeIII intermediate, which then undergoes reductive elimination to allow release of the isomerization product.

Desulfonylative Electrocarboxylation with Carbon Dioxide

Electrocarboxylation of organic halides is one of the most investigated electrochemical approaches for converting thermodynamically inert carbon dioxide (CO2) into value-added carboxylic acids. By converting organic halides into their sulfone derivatives, we have developed a highly efficient electrochemical desulfonylative carboxylation protocol. Such a strategy takes advantage of CO2as the abundant C1 building block for the facile preparation of multifunctionalized carboxylic acids, including the nonsteroidal anti-inflammatory drug ibuprofen, under mild reaction conditions.

Enantioselective Copper(I)/Chiral Phosphoric Acid Catalyzed Intramolecular Amination of Allylic and Benzylic C?H Bonds

Radical-involved enantioselective oxidative C?H bond functionalization by a hydrogen-atom transfer (HAT) process has emerged as a promising method for accessing functionally diverse enantioenriched products, while asymmetric C(sp3)?H bond amination remains a formidable challenge. To address this problem, described herein is a dual CuI/chiral phosphoric acid (CPA) catalytic system for radical-involved enantioselective intramolecular C(sp3)?H amination of not only allylic positions but also benzylic positions with broad substrate scope. The use of 4-methoxy-NHPI (NHPI=N-hydroxyphthalimide) as a stable and chemoselective HAT mediator precursor is crucial for the fulfillment of this transformation. Preliminary mechanistic studies indicate that a crucial allylic or benzylic radical intermediate resulting from a HAT process is involved.