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151807

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
UNSPSC Code:
12142201
NACRES:
NA.21
PubChem Substance ID:
24848856
EC Number:
218-616-5
Beilstein/REAXYS Number:
1740230
MDL number:
MFCD00001881
Isotopic purity:
≥99.8 atom % D
Assay:
≥99% (CP)
Mass shift:
M+3
Form:
liquid
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isotopic purity

≥99.8 atom % D

Quality Level

200

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

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.

Other Notes

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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 Information

危险化学品
美国出口管控产品

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Certificates of Analysis (COA)

Lot/Batch Number
STBD8055V
STBD5475V
STBD5476V
STBD4178V
STBD3426V

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Articles

NMR Deuterated Solvent Properties Reference Chart

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.

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Nuclear Magnetic Resonance (NMR)

NMR spectroscopy elucidates molecular structure and purity via nuclear spin states in a strong magnetic field.

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Ultrafast Ring-Closure Reaction of Photochromic Indolylfulgimides Studied with UV-Pump- IR-Probe Spectroscopy
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Global Trade Item Number

SKUGTIN
TMT00672-1G04061825180427
151807-10G-GL04061838739506
151807-10X0.75ML04061838739520
151807-10X1ML04061837613081
151807-10X25G-N04061837648809
151807-500G-N04061837648823
151807-5X10G-N04061837648830
151807-100G04061838739483
151807-10G-AMP04061838739490
151807-10X0.6ML04061838739513
151807-10X1G-N04061837613074
151807-10X50G-N04061837648816
151807-25G04061838739537
151807-50G04061838739544
151807-5G04061838739551