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Merck

233323

Acetonitrile-d3

"100%", 99.96 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
UNSPSC Code:
12142201
NACRES:
NA.21
PubChem Substance ID:
24853968
EC Number:
218-616-5
Beilstein/REAXYS Number:
1740230
MDL number:
MFCD00001881
Isotopic purity:
99.96 atom % D
Assay:
99% (CP)
Mass shift:
M+3
Form:
liquid

Key Documents

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InChI key

WEVYAHXRMPXWCK-FIBGUPNXSA-N

InChI

1S/C2H3N/c1-2-3/h1H3/i1D3

SMILES string

[2H]C([2H])([2H])C#N

isotopic purity

99.96 atom % D

assay

99% (CP)

form

liquid

expl. lim.

3.0-16 % (lit.)

Quality Level

200

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

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General description

Acetonitrile-d3 is (Trideuteroacetonitrile, CD3CN) is a deuterated form of acetonitrile. It is 100% isotopically enriched NMR (nuclear magnetic resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity.

Application

Acetonitrile-d3 used as a solvent:
  • During the synthesis of 2- phenylindole to determined yield of the by NMR spectroscopy.
  • For 1H NMR (proton nuclear magnetic resonance) spectral studies.

Other Notes

Check out ChemisTwin®, our brand new online portal for identity confirmation and quantification of NMR spectra. Learn more or reach out to us for a free trial.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

Hazard Classifications

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

Storage Class

3 - Flammable liquids

wgk

WGK 2

flash_point_f

35.6 °F - closed cup

flash_point_c

2.00 °C - closed cup

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

Deleterious substance

pdsc

Group 4: Flammable liquids + Type 1 petroleums + Hazardous rank II + Water soluble liquid

fsl

Substances Subject to be Indicated Names

ishl_indicated

Substances Subject to be Notified Names

ishl_notified

233323-BULK: + 233323-10X0.75ML:4548173315690 + 233323-10X0.6ML-N: + 233323-25G:4548173121406 + 233323-VAR: + 233323-1G: + 233323-10X0.8ML-NA: + 233323-10X0.8ML-N: + 233323-10X0.5ML:4548173315683 + 233323-5G:4548173121413

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Certificates of Analysis (COA)

Lot/Batch Number
MBBC7399
MBBC8148
MBBC8138
MBBC8137
MBBC8136

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Márk Szabó et al.
Chirality, 32(4), 446-456 (2020-02-08)
Dirhodium complexes bearing N-substituted chiral amino acid ligands are investigated. These complexes have an unusual twisted paddlewheel structure, showing inherent chirality. We would like to demonstrate that parallel application of chiroptical spectroscopic methods (ECD and VCD) and NMR spectroscopy combined
[Cp*IrCl2]2-catalysed cyclization of 2-alkynylanilines into indoles.
Kumaran E and Leong WK.
Tetrahedron Letters, 55(40), 5495-5498 (2014)
Pressure dependencies of rotational, translational, and viscous friction coefficients in water-d2, acetonitrile-d3, acetonitrile, chloroform, and benzene.
Wakai C and Nakahara M.
J. Chem. Phys., 100(11), 8347-8358 (1994)
Magnetic Resonance Studies of Anisotropic Molecular Rotation in Liquid Acetonitrile-d3.
Bopp TT.
J. Chem. Phys. , 47(9), 3621-3626 (1967)
Alejandro G Lichtscheidl et al.
Dalton transactions (Cambridge, England : 2003), 44(36), 16156-16163 (2015-08-22)
The synthesis and full characterization, including Nuclear Magnetic Resonance (NMR) data ((1)H, (13)C{(1)H} and (119)Sn{(1)H}), for a series of Me3SnX (X = O-2,6-(t)Bu2C6H3 (), (Me3Sn)N(2,6-(i)Pr2C6H3) (), NH-2,4,6-(t)Bu3C6H2 (), N(SiMe3)2 (), NEt2, C5Me5 (), Cl, Br, I, and SnMe3) compounds in
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