| SpectraBase Compound ID | LRpOVYbNmCO |
|---|---|
| InChI | InChI=1S/C8H5BrN2O2/c9-4-6-1-7(5-10)3-8(2-6)11(12)13/h1-3H,4H2 |
| InChIKey | YNLYYMGYADSKPU-UHFFFAOYSA-N |
| Mol Weight | 241.04 g/mol |
| Molecular Formula | C8H5BrN2O2 |
| Exact Mass | 239.95344 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GNj23CDx6yh |
|---|---|
| Name | 3-(Bromomethyl)-5-nitrobenzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 239.953440407 u |
| Formula | C8H5BrN2O2 |
| InChI | InChI=1S/C8H5BrN2O2/c9-4-6-1-7(5-10)3-8(2-6)11(12)13/h1-3H,4H2 |
| InChIKey | YNLYYMGYADSKPU-UHFFFAOYSA-N |
| Molecular Weight | 241.044 g/mol |
| SMILES | C1(N(=O)=O)=CC(C#N)=CC(=C1)CBr |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.83851 |