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Acetonitrile-d3

Properties, data and information sources.

 

Contents

Acetonitrile-d3 is an organic chemical compound; it is the per-deuterated form of acetonitrile - i.e. the H atoms in CH3-CN have been replaced by deuterium: CD3-CN. ​​The chemical is mainly used as a solvent for IR and NMR spectroscopy.

 

Names and Identifiers

Name
Acetonitrile-d3
Formula
C2D3N
C2H3-CN
Molar mass
44.071 (g/mol)
CAS registry number
2206-26-0
EC number EINECS
218-616-5
InChI Key
WEVYAHXRMPXWCK-FIBGUPNXSA-N

Systematic name
2,2,2-Trideuterioacetonitrile

Other names, synonyms
[2H3]Acetonitrile; Acetonitrile-d3; Methyl-d3-cyanid; Trideuteroacetonitrile; Deutero methanonitrile; Deuterated acetonitrile; Perdeuterated acetonitrile; Methyl cyanide-d3

 

Chemical formulas

Molecular formula and structural formula of Acetonitrile-d3:

 

Acetonitrile-d3

 

C2D3N or C2H3-CN

Mr = 44.0713 g/mol

2,2,2-Trideuterioacetonitrile
SMILES: [2H]C([2H])([2H])C#N

 

Data and Properties

Acetonitrile-d3 is available in pure form as a clear, colorless liquid.

melting point
-45 °C
boiling point
81.6 °C
flash point
2 °C
ignition temperature
525 °C
density
0.84440 g cm-3 at 20 °C
viscosity
0.39 mPa s at 20 °C
refractive index
nD = 1.3440

 

Spectroscopic data:

SpectraBase (NMR, IR, FTIR, Raman, UV-Vis, MS ... spectra)
3nZ98ncc3uo

Calculated NMR spectrum (Predict Spectra via NMRDB)
1H NMR Spektrum, 13C NMR Spektrum.

 

Percentage and isotopic composition:

Mass-related elemental composition and isotope proportions of the compound Acetonitrile-d3 - C2D3N - calculated based on molecular mass.

Symbol
Element ENumber x
of atoms ExData of the element
and isotopes *Percentages
of isotopesPercentage of
Ex in formula massC
Carbon2 Ar = 12.011 u
ΣAr = 24.022 u
12C: 12 u [98,94 %]
14C: 14.00324 u [<< 1 %]
13C: 13.00335 u [1,06 %] 
12C: 53.92935 %
14C: trace
13C: 0.57778 %
54.5071 %D
Deuterium3 Ar = 2.01410177811 u
ΣAr = 6.04230533433 u Ar = 2.01410177811 u
ΣAr = 6.04230533433 u 
13.7103 %N
Nitrogen1ΣAr = 14.007 u
14N: 14.00307 u [99,6205 %]
15N: 15.00011 u [0,3795 %] 
14N: 31.66197 %
15N: 0.12061 %
31.7826 %

*) The third column lists the atomic masses or isotope masses of the elements involved and - in square brackets - the natural isotope composition.

 

More calculated data

The molar mass is M = 44.07130533433 grams per mole.

The amount of substance in one kilogram of the substance is n = 22.691 mol.

The amount of substance in one gram of the substance is n = 0.023 mol.

Monoisotopic mass: 38.003074004251 Da - related to 12C214N.

 

Hazard warnings according to GHS

(General information without guarantee of accuracy and completeness! The information does not replace the chemical safety data sheet or a risk assessment, but rather provides a general overview of the risk posed by the hazardous substance.

Signal word: Danger

GHS hazard statements (H phrases):


H225
Highly flammable liquid and vapour

H301
Toxic if swallowed

H302
Harmful if swallowed

H311
Toxic in contact with skin

H312
Harmful in contact with skin

H319
Causes serious eye irritation

H332
Harmful if inhaled

Labeling in the EU: See ECHA Substance Infocard 100.016.924.

 

External Sources

PubChem:ID 123151ChemSpider:ID 109766EPA CompTox Chemicals Dashboard:DTXSID50176547

 

Manufacturers and Sources of Supply

The table below lists producers and suppliers of Acetonitrile-d3 as a commercial chemical for laboratories, research, industry and production with the corresponding contact details.

 

Literature Sources

[0] - Specialist and research articles in scientific journals via PubMed: Acetonitrile-d3.

 

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Last update: 2024-09-27

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