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151807 Sigma-Aldrich

Acetonitrile-d3

≥99.8 atom % D

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 24848856

  •  NACRES NA.21

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Properties

Related Categories A, Acetonitrile and Acetonitrile Solutions, Acetonitrile-d3, Alphabetical Listings, Common NMR Solvents,
Quality Level   200
isotopic purity   ≥99.8 atom % D
assay   ≥99% (CP)
expl. lim.   3.0-16 % (lit.)
impurities   ≤0.0200% 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 (Trideuteroacetonitrile, CD3CN) is a deuterated NMR (Nuclear Magnetic Resonance) solvent. Molecular rotational friction coefficient and magnetic relaxation times (T1) for 14N and 2D of CD3CN have been determined. It participates as solvent during the synthesis of 2-phenylindole. It serves as solvent for 1H NMR (Proton Nuclear Magnetic Resonance) and 13C NMR (Carbon-13 Nuclear Magnetic Resonance) spectral studies.

Application

Acetonitrile-d3 has been used as a deuterated solvent for the dissolution of internal standard and sample in qNMR (Quantitative Nuclear Magnetic Resonance) quantification experiments. It has also been used as the deuterated solvent in the synthesis of N-methyl indolylfulgimide, which is studied using UV-pump-IR-probe spectroscopy.

Packaging

10×0.6, 10×0.75, 10×1 mL in ampule

100 g in Sure/Seal™

10, 25, 50 g in glass bottle

5, 10 g in ampule

Safety & Documentation

Safety Information

Symbol 
Signal word 
Danger
Hazard statements 
Precautionary statements 
RIDADR 
UN 1648 3 / PGII
WGK Germany 
2
Flash Point(F) 
35.6 °F
Flash Point(C) 
2 °C

Dispensette™ S
Protocols & Articles

Articles

NMR Deuterated Solvent Properties Reference Chart

Use the chart below to look up the coupling values — JHD and JCD(JCF) distance between multiplet peaks in hertz (Hz) — and chemical shift delta values — ðH(Mult)b and ðc(Mult)b in parts per million (...
Keywords: Melting, Nuclear magnetic resonance spectroscopy, Solvents

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...

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Pressure-Temperature Nomograph Interactive Tool

Use the interactive controls above to simplify calculations and improve the efficiency of your distillation or evaporation requirements.
Keywords: Evaporation, Vaporization

Properties of Solvents Chart

The solvent property charta lists the physical properties of solvents like Acetone, Benzene and Acetic Acid in alphabetical order for easier referencing. Use the solvent chart in the lab to find comm...
Keywords: Green chemistry, Melting, Solvents

Solvent Miscibility Table

Miscibility defines how substances combine (or mix) to form a homogenous solution without precipitates. Miscibility most often refers to liquids but can also apply to gas and solid phases.
Keywords: Calorimetry, Materials Science, PAGE, Pharmaceutical, Semiconductor, Separation, Solvents, Spectroscopy

Peer-Reviewed Papers
15

References

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