935-66-0

Basic information

• Product Name: PHENYLACETONITRILE-2,2-D2
• Synonyms: PHENYLACETONITRILE-2,2-D2;Benzyl cyanide-2,2-d2;Benzyl cyanide-α,α-d2;Phenylacetonitrile-a,a-d2;Benzeneacetonitrile-d2
• CAS NO: 935-66-0
• Molecular Formula: C₈H₇N
• Molecular Weight: 119.16
• Mol File: 935-66-0.mol
• Article Data: 10

Chemical Properties

• Melting Point: -24 °C(lit.)
• Boiling Point: 233-234 °C(lit.)
• Flash Point: 102 °C
• Appearance: /
• Density: 1.032 g/mL at 25 °C
• CAS DataBase Reference: PHENYLACETONITRILE-2,2-D2(CAS DataBase Reference)
• NIST Chemistry Reference: PHENYLACETONITRILE-2,2-D2(935-66-0)
• EPA Substance Registry System: PHENYLACETONITRILE-2,2-D2(935-66-0)

Safety Data

• Hazard Codes: T+
• Statements: 22-24-26
• Safety Statements: 28-36/37-45
• RIDADR: UN 2470 6.1/PG 3
• Hazardous Substances Data: 935-66-0(Hazardous Substances Data)

Upstream product

• 140-29-4 phenylacetonitrile 
• 33712-34-4 benzyl-d2 chloride 
• 13435-20-6 tetraethylammoniumcyanide 

Downstream Products

• 101153-74-6 2,2-dideuterio-2-phenylethylamine 
• 1076-07-9 2,2-dideuterio-2-phenyl-acetic acid 
• 113715-46-1 <2-²H₂>-p-nitrophenylacetic acid 
• 78808-66-9 α,α-d₂-benzyltrimethylsilane 

Relevant articles and documents

Alpha, beta-deuterated amine compound, deuterated drug and preparation method thereof

The invention relates to an alpha, beta-deuterated amine compound, a deuterated drug and a reduction deuteration method of a nitrile organic matter for synthesizing the alpha, beta-deuterated amine compound. The method is characterized by comprising the f

Phosphonium Phenolate Zwitterion vs Phosphonium Ylide: Synthesis, Characterization and Reactivity Study of a Trimethylphosphonium Phenolate Zwitterion

4-Methoxy-3-(trimethylphosphonio)phenolate was obtained from a regioselective addition of PMe3 to p-quinone monoacetal. This compound undergoes hydrogen isotope exchange with D2O or CD3CN, and is capable of catalyzing H/D exchange of CD3CN with substrates bearing weakly acidic hydrogens. It exhibits similar reactivity to phosphorus ylides for olefinations of aldehydes. A possible tautomerization between the phosphonium phenolate zwitterion and phosphonium ylide is proposed for the first time to rationalize the unique reactivity.

Secondary α-Deuterium Kinetic Isotope Effects Signifying a Polar Transition State in the Thermolysis of Ring-Substituted tert-Butyl Phenylperacetates

Several ring-substituted tert-butyl phenylperacetates (YC6H4CH2CO3But) and their deuterated versions (YC6H4CD2CO3But) were prepared (Y: p-OCH3, p-CH3, p-H, and p-NO2). Thermolyses at 80°C in CDCl3 showed excellent first-order kinetics. The rates have been measured as kYH × 104 and kYD × 104 s-1: 11.9 and 9.20 (p-OCH3), 2.64 and 2.22 (p-CH3), 1.06 and 0.93 (p-H), 0.164 and 0.156 (p-NO2). Hammett correlations were derived to yield ρYH+ = -1.17 and ρYD+ = -1.12. However, better Hammett plots were obtained with three points (p-OCH3, p-CH3, and p-H) showing ρYH+ = -1.35 and ρYD+ = -1.28. SDKIE was calculated as 1.293 (p-OCH3), 1.189 (p-CH3), 1.140 (p-H), and 1.051 (p-NO2), showing substantial substituent effects. Values of kYH/kYD for p-NO2 showed little temperature dependence. Hammett correlations and SDKIE were derived from the same kinetic entity that is the bond cleavage.