Acetonitrile-d3 - ≥99.8 atom% D, contains 0.03 % (v/v) TMS , CAS No.2206-26-0

CAS: 2206-26-0 Cat. No.: A100970 Formula: CD₃CN Molecular Weight: 44.07 Beilstein Registry Number: 1740230 EC Number: 218-616-5

GRADE & PURITY ≥99.8 atom% D, contains 0.03 % (v/v) TMS

Synonyms

EINECS 218-616-5 | D88498 | Acetonitrile-d3, 99.8 atom % D | 2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium iodide | Acetonitrile-d3, '100%', 99.96 atom % D | J-506713 | Acetonitrile-d3, >=99.8 atom % D | AKOS015904206 | Acetonitrile-d3, 99.8 atom % D, co

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Overview

Acetonitrile-d3 (CD3CN), an organo deutero compound, is an α-deuterated alkyl nitrile. Its synthesis from acetonitrile by base-catalyzed exchange with deuterium oxide has been reported. Its molecular rotational friction coefficient has been determined by measuring 2H and 14N nuclear magnetic resonance spin–lattice relaxation times. Its orientational dynamics in nanoporous glasses has been studied using optical Kerr effect spectroscopy.

Acetonitrile-d3 was used as a solvent to record Raman spectrum.
It may be used as:
IR and NMR solvent.
Probe for zeolite acidity.
Cartridge eluent in HPLC- SPE (solid-phase extraction)-NMR technique.

Specifications

Synonyms

EINECS 218-616-5 | D88498 | Acetonitrile-d3, 99.8 atom % D | 2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium iodide | Acetonitrile-d3, '100%', 99.96 atom % D | J-506713 | Acetonitrile-d3, >=99.8 atom % D | AKOS015904206 | Acetonitrile-d3, 99.8 atom % D, co

Specifications & Purity

≥99.8 atom% D, contains 0.03 % (v/v) TMS

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Purity

≥99.8 atom% D

Names and Identifiers

• Pubchem Sid: 508813869
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508813869
• Canonical Smiles: CC#N
• IUPAC Name: 2,2,2-trideuterioacetonitrile
• InChIKey: WEVYAHXRMPXWCK-FIBGUPNXSA-N
• INCHI: 1S/C2H3N/c1-2-3/h1H3/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])C#N
• WGK Germany: 2
• Alternate CAS: 75-05-8(Unlabeled)
• UN Number: 1648
• Molecular Weight: 44.07
• Beilstein: 1740230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Refractive Index: 1.341 (lit.)
• Flash Point(°F): 35.6 °F
• Flash Point(°C): 2.00 °C
• Boil Point(°C): 80.7°C
• Melt Point(°C): -46 °C (lit.)
• Molecular Weight: 44.070 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 44.0454 Da
• Monoisotopic Mass: 44.0454 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 3
• Formal Charge: 0
• Complexity: 29.300
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1