| SpectraBase Compound ID | 7FGNbWcB3iU |
|---|---|
| InChI | InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3 |
| InChIKey | JWCMJJIZYDCGTE-UHFFFAOYSA-N |
| Mol Weight | 196.05 g/mol |
| Molecular Formula | C8H6BrN |
| Exact Mass | 194.968362 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 7oRWloDrugu |
|---|---|
| Name | 2-Bromo-4-methylbenzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 194.968362197 u |
| Formula | C8H6BrN |
| InChI | InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3 |
| InChIKey | JWCMJJIZYDCGTE-UHFFFAOYSA-N |
| Molecular Weight | 196.047 g/mol |
| SMILES | C1(Br)=C(C#N)C=CC(=C1)C |
| Spectrum/Structure Validation Score (Raman) | 0.94347 |