Acetonitrile-d3

Base Information

• Chemical Name: Acetonitrile-d3
• CAS No.: 2206-26-0
• Molecular Formula: C2D3N
• Molecular Weight: 44.0287
• Hs Code.: 2845 90 10
• European Community (EC) Number: 218-616-5
• DSSTox Substance ID: DTXSID50176547
• Nikkaji Number: J299.157H
• Wikidata: Q13640572
• Mol file: 2206-26-0.mol

Synonyms:Acetonitrile-d3;2206-26-0;2,2,2-trideuterioacetonitrile;Methyl-d3 cyanide;(2H3)Acetonitrile;CD3CN;Acetonitrile D3;Acetonitrile-2,2,2-d3;Trideuteroacetonitrile;MFCD00001881;Acetonitrile-d3, 99.8 atom % D;acetonitril-d3;Acetonitrile-d3-;Acetonitrile D3 >99.8%;DTXSID50176547;CHEBI:193038;EINECS 218-616-5;AKOS015904206;Acetonitrile-d3, >=99.8 atom % D;Acetonitrile-d3, anhydrous, 99.8 atom % D;D88498;Acetonitrile-d3, "100%", 99.96 atom % D;Acetonitrile-d3, >=99.8 atom % D, anhydrous;J-506713;Acetonitrile-D3 (D, 99.8%) +0.03% V/V TMS;Acetonitrile-d3, "Special HOH", >=99.8 atom % D;Acetonitrile-d3, 96-97 atom % D, D2O 15-20 %;Q13640572;Acetonitrile-d3, 99.8 atom % D, contains 1 % (v/v) TMS;Acetonitrile-d3, 99.8 atom % D, contains 0.03 % (v/v) TMS;Acetonitrile-d3, 99.8 atom % D, contains 0.05 % (v/v) TMS

Chemical Property of Acetonitrile-d3

Chemical Property:

• Appearance/Colour: clear, colorless liquid
• Vapor Pressure: 171mmHg at 25°C
• Melting Point: -46 °C
• Refractive Index: n20/D 1.341(lit.)
• Boiling Point: 63.452 °C at 760 mmHg
• Flash Point: 5.556 °C
• PSA: 23.79000
• Density: 0.802 g/cm³
• LogP: 0.52988
• Storage Temp.: Flammables area
• Sensitive.: Hygroscopic
• Water Solubility.: Miscible with water, ethanol, diethyl ether, acetone, benzene, methanol, methyl acetate, ethyl acetate, acetamide solutions, chl
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 44.045379338
• Heavy Atom Count: 3
• Complexity: 29.3

Purity/Quality:

99% ^*data from raw suppliers

Acetonitrile-d3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T; F; N
• Hazard Codes: T,F,Xn
• Statements: 11-20/21/22-36-36/37/38-23/24/25-10
• Safety Statements: 16-36/37-45-27-26

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitriles
• Canonical SMILES: CC#N
• Isomeric SMILES: [2H]C([2H])([2H])C#N
• Uses: Acetonitrile-d3 is used as a polar aprotic solvent in organic synthesis. Isotope labeled Acetonitrile is used as a polar aprotic solvent in organic synthesis. Acetonitrile-d3 is used as IR and NMR solvent. Probe for zeolite acidity. Cartridge eluent in HPLC- SPE (solid-phase extraction)-NMR technique. Acetonitrile-d3 may be used as:IR and NMR solvent.Probe for zeolite acidity.Cartridge eluent in HPLC– SPE (solid-phase extraction)–NMR technique.

Technology Process of Acetonitrile-d3

There total 10 articles about Acetonitrile-d3 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

acetonitrile (75-05-8,26809-02-9) → [D3]acetonitrile (2206-26-0)

Guidance literature:

With [carbonylchlorohydrido{bis[2-(diphenylphosphinomethyl)ethyl]amino}ethylamino] ruthenium(II); potassium tert-butylate; water-d2; at 70 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c8cc03971b

Reference yield:

C(2)H3CN(2)H(1+) → [D3]acetonitrile (2206-26-0)

Guidance literature:

With methylthiol; In gas; at 49.9 ℃; Rate constant; experiment conditions: NBS pulsed ion cyclotron resonance; other temperatures; reaction in competition with reaction of corresponding protonated compounds;

DOI:10.1021/ja00403a005

Reference yield:

C(2)H3CN(2)H(1+) → [D3]acetonitrile (2206-26-0)

Guidance literature:

With phosphan; In gas; at 49.9 ℃; Rate constant; experiment conditions: NBS pulsed ion cyclotron resonance; other temperatures; reaction in competition with reaction of corresponding protonated compounds;

DOI:10.1021/ja00403a005

upstream raw materials:

acetonitrile

2-(Methylazo-)propen-d5

3-chloro-3-methyl-d3-diazirine

Downstream raw materials:

O-deuterio-methanesulfonic acid

C₃H₃⁽²⁾H₂NO₃S

Methanesulfonic anhydride

C₂₀H₂₇⁽²⁾H₂NO

Refernces

Cycloaddition reactions of sulfonylisothiocyanates with β,β-disubstituted enamines

10.1016/S0040-4020(01)97399-5

The research focuses on the cycloaddition reactions of sulfonylisothiocyanates with α,β-disubstituted enamines. The purpose of the study was to investigate the formation of cycloadducts and the corresponding dipoles, with a particular emphasis on understanding the structural changes these compounds undergo in different solvents and the factors influencing these transformations. The conclusions drawn from the study indicate that the formation of cycloadducts, rather than dipoles, can be attributed to steric effects, and that the structure of the adducts in solution is significantly influenced by solvent polarity. The researchers also observed a rapid equilibrium between the ring and dipole forms of the compounds, with the rate of conversion being fast compared to the NMR time scale. Key chemicals used in the process include sulfonylisothiocyanates, enamines, tosylisocyanates, and various organic solvents such as CDCl3, CD3CN, and liquid SO2, as well as perchloric acid and acetanhydride for protonation reactions.