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151807

Sigma-Aldrich

Acetonitrile-d3

≥99.8 atom % D

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:
24848856
NACRES:
NA.21

isotopic purity

≥99.8 atom % D

Assay

≥99% (CP)

form

liquid

expl. lim.

3.0-16 % (lit.)

technique(s)

NMR: suitable

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

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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.

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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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Sigma-Aldrich

151874

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Method development in quantitative NMR towards metrologically traceable organic certified reference materials used as 31P qNMR standards.
Weber M, et al.
Analytical and Bioanalytical Chemistry, 407(11), 91-98 (2015)
Ultrafast Ring-Closure Reaction of Photochromic Indolylfulgimides Studied with UV-Pump- IR-Probe Spectroscopy
Koller.OF, et al.
The Journal of Physical Chemistry A, 112(2), 210-214 (2008)
Synthesis and Structure of Homoleptic Iron Complex Bearing Pincer-Type 1, 2, 3-Triazol-5-ylidene.
Iwasaki H, et al.
Organic Chemistry Current Research, 6, 2161-0401 (2016)
Magnetic Resonance Studies of Anisotropic Molecular Rotation in Liquid Acetonitrile-d3.
Bopp TT.
J. Chem. Phys. , 47(9), 3621-3626 (1967)
[Cp*IrCl2]2-catalysed cyclization of 2-alkynylanilines into indoles.
Kumaran E and Leong WK.
Tetrahedron Letters, 55(40), 5495-5498 (2014)
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Use this reference table to find the coupling values and chemical shifts of our NMR (deuterated) solvents. Melting and boiling points, molecular weight, density, and CAS number are also listed.

NMR Deuterated Solvent Properties Reference Chart

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