437557

Sigma-Aldrich

Acetonitrile

≥99.5%, ACS reagent

Synonym(s):
Cyanomethane, Methyl cyanide, ACN, Ethyl nitrile
Linear Formula:
CH3CN
CAS Number:
Molecular Weight:
41.05
Beilstein/REAXYS Number:
741857
EC Number:
MDL number:
PubChem Substance ID:

Quality Level

grade

ACS reagent

vapor density

1.41 (vs air)

vapor pressure

72.8 mmHg ( 20 °C)

assay

≥99.5%

form

liquid

autoignition temp.

973 °F

expl. lim.

16 %

application(s)

solid phase extraction (SPE): suitable

impurities

≤0.3% water
≤0.6 μeq/g Titr. base
≤8 μeq/g Titr. acid

evapn. residue

≤0.005%

color

APHA: ≤10

refractive index

n20/D 1.344 (lit.)

bp

81-82 °C (lit.)

mp

−45 °C (lit.)

solubility

water: soluble

density

0.786 g/mL at 25 °C (lit.)

SMILES string

CC#N

InChI

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

InChI key

WEVYAHXRMPXWCK-UHFFFAOYSA-N

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General description

Acetonitrile (MeCN), an aliphatic nitrile, is a colorless liquid with a pleasant odor. It is widely used as a solvent and intermediate in organic syntheses. It is transparent to UV-visible light making it highly applicable in spectrophotometric and fluorimetric techniques. As MeCN has low viscosity, high elution strength and is highly miscible in water, it is utilized as a mobile phase component in many chromatographic techniques. It also plays a major role as an extractant medium in liquid-liquid extraction, solid-phase extraction or microextraction. Its infrared spectrum has been recorded. Synthesis of alkyl hydroperoxides in MeCN by alkane oxidation with hydrogen peroxide in the presence of iron complexes has been studied. The hydrogenation of MeCN to form ethylamine using Co–B amorphous alloy catalyst has been investigated.
Acetonitrile (MeCN) is widely employed as a solvent in various studies and has high dielectric constant (37.5). Various purification procedures to obtain different grades of acetonitrile for use in different studies (polarography, spectroscopy, etc.) have been reported by many researchers.

Application

Acetonitrile (MeCN) may be used as solvent in the following processes:
  • Determination of pKa values of organic superbases using isodensity polarization continuum model (IPCM).
  • Preparation of 1,2-azidoalcohols and 1,2-azidoamines via cerium(III) chloride assisted ring opening of epoxides and aziridines by sodium azide.
  • Synthesis of cyano-bearing indolinones by oxidative arylalkylation of olefins in the presence of palladium catalyst.
  • To study the dynamics of intramolecular charge-transfer (ICT) reaction of 4-(dimethylamino)benzonitrile.
Acetonitrile may be employed as a solvent for the quantification of vitamin D metabolites, 25-hydroxyvitamin D2 [25(OH)D2] and D3 [25(OH)D3] by HPLC.

Packaging

4×4 L in PVC-coated bottle

Pictograms

FlameExclamation mark

Signal Word

Danger

hazcat

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 Germany

WGK 2

Flash Point(F)

35.6 °F - closed cup

Flash Point(C)

2.0 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US),Eyeshields,Gloves

Certificate of Analysis

Certificate of Origin

Gary L Lensmeyer et al.
Clinical chemistry, 52(6), 1120-1126 (2006-04-01)
The concentration of 25-hydroxyvitamin D [25(OH)D] in serum has been designated the functional indicator of vitamin D (VitD) nutritional status. Unfortunately, variability among 25(OH)D assays limits clinician ability to monitor VitD status, supplementation, and toxicity. We developed an HPLC method...
Palladium-Catalyzed Oxidative Arylalkylation of Activated Alkenes: Dual C-H Bond Cleavage of an Arene and Acetonitrile.
Wu T, et al.
Angewandte Chemie (International Edition in English), 50(52), 12578-12581 (2011)
Cerium (III) chloride promoted highly regioselective ring opening of epoxides and aziridines using NaN3 in acetonitrile: a facile synthesis of 1,2-azidoalcohols and 1,2-azidoamines.
Sabitha G, et al.
Organic Letters, 4(3), 343-345 (2002)
Basicity of some organic superbases in acetonitrile.
Kovacevic B and Maksic ZB.
Organic Letters, 3(10), 1523-1526 (2001)
Infrared spectra of acetonitrile and acetonitrile-d3.
Pace EL and Noe LJ.
J. Chem. Phys., 49, 5317-5325 (1968)

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