| SpectraBase Spectrum ID |
8Bml0yEHBa0 |
| Name |
1-Nitro-3-(phenylethynyl)benzene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
223.063328532 u |
| Formula |
C14H9NO2 |
| InChI |
InChI=1S/C14H9NO2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H |
| InChIKey |
WIDIJEWZZQPARQ-UHFFFAOYSA-N |
| Molecular Weight |
223.231 g/mol |
| SMILES |
C=1(C=C(C=CC1)C#CC=1C=CC=CC1)[N+](=O)[O-] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952695 |
