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2-(Benzo[1,3]dioxol-5-ylethynyl)aniline

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

2-(Benzo[1,3]dioxol-5-ylethynyl)aniline
SpectraBase Compound ID 6Re2Ugihczm
InChI InChI=1S/C15H11NO2/c16-13-4-2-1-3-12(13)7-5-11-6-8-14-15(9-11)18-10-17-14/h1-4,6,8-9H,10,16H2
InChIKey QNDCTMFJDVEDHH-UHFFFAOYSA-N
Mol Weight 237.26 g/mol
Molecular Formula C15H11NO2
Exact Mass 237.078979 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4BtGaTMvYLV
Name 2-(Benzo[1,3]dioxol-5-ylethynyl)aniline
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 237.078978596 u
Formula C15H11NO2
InChI InChI=1S/C15H11NO2/c16-13-4-2-1-3-12(13)7-5-11-6-8-14-15(9-11)18-10-17-14/h1-4,6,8-9H,10,16H2
InChIKey QNDCTMFJDVEDHH-UHFFFAOYSA-N
Molecular Weight 237.258 g/mol
SMILES C=1C=C(C(N)=CC1)C#CC1=CC2=C(C=C1)OCO2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.855392