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N-(2-Chloroethyl)-3-coumarincarboxamide

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

N-(2-Chloroethyl)-3-coumarincarboxamide
SpectraBase Compound ID CimVTGP2SbN
InChI InChI=1S/C12H10ClNO3/c13-5-6-14-11(15)9-7-8-3-1-2-4-10(8)17-12(9)16/h1-4,7H,5-6H2,(H,14,15)
InChIKey BACZDTYEAAXMEM-UHFFFAOYSA-N
Mol Weight 251.67 g/mol
Molecular Formula C12H10ClNO3
Exact Mass 251.034921 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HZH9CUHnlps
Name N-(2-Chloroethyl)-3-coumarincarboxamide
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 251.034920883 u
Formula C12H10ClNO3
InChI InChI=1S/C12H10ClNO3/c13-5-6-14-11(15)9-7-8-3-1-2-4-10(8)17-12(9)16/h1-4,7H,5-6H2,(H,14,15)
InChIKey BACZDTYEAAXMEM-UHFFFAOYSA-N
Molecular Weight 251.669 g/mol
SMILES C1=CC=CC2=C1OC(=O)C(=C2)C(NCCCl)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.962431