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4-(4-Cyanophenyl)coumarin

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

4-(4-Cyanophenyl)coumarin
SpectraBase Compound ID 5sKuJ3MHTMb
InChI InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)14-9-16(18)19-15-4-2-1-3-13(14)15/h1-9H
InChIKey IQFZAYCGLZUAFN-UHFFFAOYSA-N
Mol Weight 247.25 g/mol
Molecular Formula C16H9NO2
Exact Mass 247.063329 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2WrddyvrJjn
Name 4-(4-Cyanophenyl)coumarin
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 247.063328532 u
Formula C16H9NO2
InChI InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)14-9-16(18)19-15-4-2-1-3-13(14)15/h1-9H
InChIKey IQFZAYCGLZUAFN-UHFFFAOYSA-N
Molecular Weight 247.253 g/mol
SMILES C=1(C2=C(C=CC=C2)OC(C1)=O)C=1C=CC(C#N)=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.923556