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366544 Sigma-Aldrich

Acetonitrile-d3

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

Synonym: Methyl-d3 cyanide, Trideuteroacetonitrile

  • CAS Number 2206-26-0

  • Linear Formula CD3CN

  • Molecular Weight 44.07

  •  Beilstein/REAXYS Number 1740230

  •  EC Number 218-616-5

  •  MDL number MFCD00001881

  •  PubChem Substance ID 24862666

  •  NACRES NA.21

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Properties

Related Categories A, Acetonitrile and Acetonitrile Solutions, Acetonitrile-d3, Alphabetical Listings, NMR Solvents,
Quality Level   200
isotopic purity   99.8 atom % D
assay   99% (CP)
form   liquid
contains   0.03 % (v/v) TMS
expl. lim.   3.0-16 % (lit.)
application(s)   NMR: suitable
impurities   ≤0.02% water
water
refractive index   n20/D 1.341 (lit.)
bp   80.7 °C (lit.)
mp   -46 °C (lit.)
density   0.844 g/mL at 25 °C (lit.)
mass shift   M+3
SMILES string   [2H]C([2H])([2H])C#N
InChI   1S/C2H3N/c1-2-3/h1H3/i1D3
InChI key   WEVYAHXRMPXWCK-FIBGUPNXSA-N

Description

General description

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.

Application

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.

Packaging

10×0.6 mL in ampule

25, 50 g in glass bottle

5 g in ampule

Safety & Documentation

Safety Information

Symbol 
Signal word 
Danger
Hazard statements 
RIDADR 
UN 1648 3 / PGII
WGK Germany 
WGK 2
Flash Point(F) 
35.6 °F - closed cup
Flash Point(C) 
2.00 °C - closed cup
Protocols & Articles

Articles

Pressure-Temperature Calculator for Solvents

*Calculations provide estimated results based on Antoine's Coefficients and their associated temperature range values. Antoine's Coefficients were obtained from the National Institute of Standards an...

Peer-Reviewed Papers
15

References

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