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269212

Sigma-Aldrich

Pyruvonitrile

90%

Synonym(s):

2-Oxopropionitrile, Acetyl cyanide

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About This Item

Linear Formula:
CH3COCN
CAS Number:
631-57-2
Molecular Weight:
69.06
Beilstein/REAXYS Number:
1737633
MDL number:
MFCD00001838
UNSPSC Code:
12352100
PubChem Substance ID:
24856317
NACRES:
NA.22

Quality Level

200

assay

90%

refractive index

n20/D 1.376 (lit.)

bp

92-93 °C (lit.)

density

0.974 g/mL at 25 °C (lit.)

functional group

ketone
nitrile

storage temp.

2-8°C

SMILES string

CC(=O)C#N

InChI

1S/C3H3NO/c1-3(5)2-4/h1H3

InChI key

QLDHWVVRQCGZLE-UHFFFAOYSA-N

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General description

The infrared spectra of pyruvonitrile was studied.
may contain ca. 5% mesitylene

Application

Pyruvonitrile was used in the synthesis of cuprate-carbonyl π-complexes by reaction with Me2CuLi in THF.

pictograms

FlameSkull and crossbones
GHS02,GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Aquatic Chronic 3 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

57.2 °F - closed cup

flash_point_c

14 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
BCCH0684
BCBH6971V
BCBG6862V
BCBC7765
BCBG8877V

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Damien Forthomme et al.
The journal of physical chemistry. A, 119(28), 7439-7450 (2015-03-31)
Frequency-modulated laser transient absorption has been used to monitor the ground-state rotational energy-transfer rates of CN radicals in a double-resonance, depletion recovery experiment. When a pulsed laser is used to burn a hole in the equilibrium ground-state population of one
M P Bernstein et al.
The Astrophysical journal, 476(2), 932-942 (1997-02-20)
We present the 2320-2050 cm-1 (4.31-4.88 micrometers) infrared spectra of 16 solid-state nitriles, isonitriles, and related compounds in order to facilitate the assignment of absorption features in a spectral region now becoming accessible to astronomers for the first time through
Steven H Bertz et al.
Chemical communications (Cambridge, England), 49(29), 3010-3012 (2013-03-06)
Rapid injection of pyruvonitrile or benzoyl cyanide into solutions of Me2CuLi in THF-d8 at -100 °C gave complexes that were stable at this temperature. 1D NMR with multiply labelled substrates ((13)C/(15)N) and 2D NMR ((1)H/(13)C) identified them as the first

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