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Sigma-Aldrich

Acetonitrile-d3

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

Synonym(s):

Methyl-d3 cyanide, Trideuteroacetonitrile

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About This Item

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

Storage Class Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

35.6 °F - closed cup

Flash Point(C)

2.00 °C - closed cup

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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)
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)
Organic deuterium compounds: XVI. Synthesis of α-deuterated alkyl nitriles.
Leitch LC.
Canadian Journal of Chemistry, 35(4), 345-347 (1957)
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)
Proton polarizability caused by collective proton motion in intramolecular chains formed by two and three hydrogen bonds. Implications for charge conduction in bacteriorhodopsin.
Brzezinski B, et al.
The Journal of Physical Chemistry, 91(11), 3077-3080 (1987)
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