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1-Isocyanato-4-methyl-2-(phenylethynyl)benzene

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

1-Isocyanato-4-methyl-2-(phenylethynyl)benzene
SpectraBase Compound ID 7O23ROesGbo
InChI InChI=1S/C16H11NO/c1-13-7-10-16(17-12-18)15(11-13)9-8-14-5-3-2-4-6-14/h2-7,10-11H,1H3
InChIKey KHCPQKWEETVUNU-UHFFFAOYSA-N
Mol Weight 233.27 g/mol
Molecular Formula C16H11NO
Exact Mass 233.084064 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID E8O2Ie8L2WE
Name 1-Isocyanato-4-methyl-2-(phenylethynyl)benzene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 233.084063977 u
Formula C16H11NO
InChI InChI=1S/C16H11NO/c1-13-7-10-16(17-12-18)15(11-13)9-8-14-5-3-2-4-6-14/h2-7,10-11H,1H3
InChIKey KHCPQKWEETVUNU-UHFFFAOYSA-N
Molecular Weight 233.270 g/mol
SMILES C=1(C)C=C(C(N=C=O)=CC1)C#CC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.940119