Acetonitrile-d₃ - ≥99.8 atom% D, contains 1 % (v/v) TMS , CAS No.2206-26-0

CAS: 2206-26-0 Cat. No.: A432333 Formula: CD₃CN Molecular Weight: 44.07 Beilstein Registry Number: 1740230 EC Number: 218-616-5

GRADE & PURITY ≥99.8 atom% D, contains 1 % (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

Protected from light,Room temperature,Argon charged

Shipped In

Normal

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 1 % (v/v) TMS

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Purity

≥99.8 atom% D

Names and Identifiers

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: light & Moisture sensitive
• 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

Frequently Asked Questions

What is the isotopic enrichment of this product?

This product is isotopically enriched to ≥99.8 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2206-26-0, the molecular formula is CD3CN, and the molecular weight is 44.07 g/mol. InChIKey WEVYAHXRMPXWCK-FIBGUPNXSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.