MilliporeSigma
All Photos(4)

Documents

151807

Sigma-Aldrich

Acetonitrile-d3

≥99.8 atom % D

Sign Into View Organizational & Contract Pricing

Synonym(s):
Methyl-d3 cyanide, Trideuteroacetonitrile
Linear Formula:
CD3CN
CAS Number:
Molecular Weight:
44.07
Beilstein:
1740230
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.21

isotopic purity

≥99.8 atom % D

Quality Level

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

Looking for similar products? Visit Product Comparison Guide

Compare Similar Items

View Full Comparison

Show Differences

1 of 4

This Item
233323366544569550
Acetonitrile-d3 ≥99.8 atom % D

Sigma-Aldrich

151807

Acetonitrile-d3

Acetonitrile-d3 "100%", 99.96 atom % D

Sigma-Aldrich

233323

Acetonitrile-d3

Acetonitrile-d3 99.8 atom % D, contains 0.03 % (v/v) TMS

Sigma-Aldrich

366544

Acetonitrile-d3

Acetonitrile-d3 ≥99.8 atom % D, anhydrous

Sigma-Aldrich

569550

Acetonitrile-d3

assay

≥99% (CP)

assay

99% (CP)

assay

99% (CP)

assay

≥99% (CP)

form

liquid

form

liquid

form

liquid

form

liquid

expl. lim.

3.0-16 % (lit.)

expl. lim.

3.0-16 % (lit.)

expl. lim.

3.0-16 % (lit.)

expl. lim.

3.0-16 % (lit.)

technique(s)

NMR: suitable

technique(s)

NMR: suitable

technique(s)

NMR: suitable

technique(s)

NMR: suitable

impurities

≤0.0200% water
water

impurities

≤0.0200% water
water

impurities

≤0.02% water
water

impurities

>10 ppm water

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.

Recommended products

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.

accessory

Product No.
Description
Pricing

Pictograms

FlameExclamation mark

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’.

Already Own This Product?

Documents related to the products that you have purchased in the past have been gathered in the Document Library for your convenience.

Visit the Document Library

Difficulty Finding Your Product Or Lot/Batch Number?

Product numbers are combined with Pack Sizes/Quantity when displayed on the website (example: T1503-25G). Please make sure you enter ONLY the product number in the Product Number field (example: T1503).

Example:

T1503
Product Number
-
25G
Pack Size/Quantity

Additional examples:

705578-5MG-PW

PL860-CGA/SHF-1EA

MMYOMAG-74K-13

1000309185

enter as 1.000309185)

Having trouble? Feel free to contact Technical Service for assistance.

Lot and Batch Numbers can be found on a product's label following the words 'Lot' or 'Batch'.

Aldrich Products

  • For a lot number such as TO09019TO, enter it as 09019TO (without the first two letters 'TO').

  • For a lot number with a filling-code such as 05427ES-021, enter it as 05427ES (without the filling-code '-021').

  • For a lot number with a filling-code such as STBB0728K9, enter it as STBB0728 without the filling-code 'K9'.

Not Finding What You Are Looking For?

In some cases, a COA may not be available online. If your search was unable to find the COA you can request one.

Request COA

Customers Also Viewed

Slide 1 of 2

1 of 2

Dichloromethane-d2 99.9 atom % D

Sigma-Aldrich

444324

Dichloromethane-d2

Dimethyl sulfoxide-d6 99.9 atom % D

Sigma-Aldrich

151874

Dimethyl sulfoxide-d6

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)
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)
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)
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)

Articles

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.

Related Content

NMR spectroscopy is an analytic technique to determine molecular structure, chemical composition and purity. NMR detects the energy absorbed due to nuclear spin states in the presence of a strong magnetic field.

Our team of scientists has experience in all areas of research including Life Science, Material Science, Chemical Synthesis, Chromatography, Analytical and many others.

Contact Technical Service