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366544

Sigma-Aldrich

Acetonitrile-d3

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

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Synonym(s):
Methyl-d3 cyanide, Trideuteroacetonitrile
Linear Formula:
CD3CN
CAS Number:
2206-26-0
Molecular Weight:
44.07
Beilstein:
1740230
EC Number:
218-616-5
MDL number:
MFCD00001881
UNSPSC Code:
12142201
PubChem Substance ID:
24862666
NACRES:
NA.21

isotopic purity

99.8 atom % D

Quality Level

200

Assay

99% (CP)

form

liquid

contains

0.03 % (v/v) TMS

expl. lim.

3.0-16 % (lit.)

technique(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

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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.

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accessory

Product No.
Description
Pricing

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Flam. Liq. 2

WGK

WGK 2

Flash Point(F)

35.6 °F

Flash Point(C)

2.00 °C

Regulatory Information

危险化学品
美国出口管控1C298产品

Certificates of Analysis (COA)

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The lowest triplet state of 1, 3, 5-hexatrienes: Quantum chemical force field calculations and experimental resonance Raman spectra.
Negri F, et al.
J. Chem. Phys. , 90(11), 5944-5963 (1989)
Maja Lambert et al.
Magnetic resonance in chemistry : MRC, 43(9), 771-775 (2005-07-29)
The HPLC-SPE-NMR technique was used for the analysis of a root-bark extract of Croton membranaceus. The components of the extract were separated on an analytical-size reversed-phase HPLC column, the chromatographic peaks were trapped on SPE (solid-phase extraction) cartridges after post-column
Organic deuterium compounds: XVI. Synthesis of α-deuterated alkyl nitriles.
Leitch LC.
Canadian Journal of Chemistry, 35(4), 345-347 (1957)
Acetonitrile-d3 as a probe of Lewis and Broensted acidity of zeolites.
Pelmenschikov AG, et al.
The Journal of Physical Chemistry, 97(42), 11071-11074 (1993)
Dynamics of a wetting liquid in nanopores: An optical Kerr effect study of the dynamics of acetonitrile confined in sol-gel glasses.
Loughnane BJ, et al.
J. Chem. Phys. , 111(11), 5116-5123 (1999)
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