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2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl-[d4])-1-ethanone

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General Information
Catalog: BLP-009634
CAS: 1189704-85-5
Molecular Formula: C14H5D4ClN2O
Molecular Weight: 260.71

Chemical Structure

Description	2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl-[d4])-1-ethanone is a deuterium labelled form of 2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl)-1-ethanone, and it is useful in organic synthesis of deuterium labelled compounds, due to its rich substitution on pyridin ring.
Synonyms	2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl-d4)-1-ethanone; α-(3-Chlorophenyl)-β-oxo-3-pyridinepropanenitrile-d4
IUPAC Name	2-(3-chlorophenyl)-3-oxo-3-(2,4,5,6-tetradeuteriopyridin-3-yl)propanenitrile
Related CAS	114444-10-9 (unlabelled)
Canonical SMILES	C1=CC(=CC(=C1)Cl)C(C#N)C(=O)C2=CN=CC=C2
InChI	InChI=1S/C14H9ClN2O/c15-12-5-1-3-10(7-12)13(8-16)14(18)11-4-2-6-17-9-11/h1-7,9,13H/i2D,4D,6D,9D
InChI Key	NKCUVXMEZYNGKA-IYPKRFHASA-N
Boiling Point	381.458°C at 760 mmHg
Melting Point	177-178°C
Density	1.24 g/cm3
Solubility	Dichloromethane, Methanol
Appearance	Yellow Solid