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Safety Information

761133

Sigma-Aldrich

N,N-Diethyl-2-cyanoacetoamide

97%

Synonym(s):

2-Cyano-N,N-diethylacetamide, N,N-Diethylcyanoacetamide

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About This Item

Empirical Formula (Hill Notation):
C7H12N2O
CAS Number:
26391-06-0
Molecular Weight:
140.18
MDL number:
MFCD01332383
UNSPSC Code:
12352111
PubChem Substance ID:
329766908
NACRES:
NA.22

Assay

97%

form

liquid

refractive index

n20/D 1.466

density

1.013 g/mL at 25 °C

functional group

amide
nitrile

storage temp.

2-8°C

SMILES string

CCN(CC)C(=O)CC#N

InChI

1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3

InChI key

RYSHIRFTLKZVIH-UHFFFAOYSA-N

Application

N,N-Diethyl-2-cyanoacetoamide can be used:
  • To prepare N,N-diethyl 2-cyano-2-fluoro-2-phenylthioacetoamide, which is further used in the synthesis of various cyanofluoroamides.
  • In the synthesis of entacapone, a catechol-O-methyltransferase inhibitor by reacting with 3,4-dihydroxy-5-nitrobenzaldehyde.
  • As a building block in the synthesis of fluorophores, applicable as endoplasmic reticulum probes.

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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.

PDSCL

Deleterious substance

JAN Code

761133-BULK:
761133-25G:4548173959849
761133-5G:4548173959856
761133-VAR:

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Certificates of Analysis (COA)

Lot/Batch Number
SHBJ4394
SHBH9150
SHBH0990V
MKBK9688

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Manikowski, Andrzej et al.
Synthetic Communications, 39, 3621-3638 (2009)
In-line reaction monitoring of entacapone synthesis by Raman spectroscopy and multivariate analysis
Novak P, et al.
Journal of Pharmaceutical and Biomedical Analysis, 54(4), 660-666 (2011)
A light-up endoplasmic reticulum probe based on a rational design of red-emissive fluorogens with aggregation-induced emission
Zhang C, et al.
Chemical Communications (Cambridge, England), 53(78), 10792-10795 (2017)
Bhawal, Baburao M., et al.
Synthetic Communications, 20, 3232-3243 (1990)

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