| SpectraBase Compound ID | LXoLvsdtqzE |
|---|---|
| InChI | InChI=1S/C8H6BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2 |
| InChIKey | LMKVEJWFFPCGJC-UHFFFAOYSA-N |
| Mol Weight | 212.05 g/mol |
| Molecular Formula | C8H6BrNO |
| Exact Mass | 210.963277 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1Dr9nsWFczv |
|---|---|
| Name | 3-Bromo-4-(hydroxymethyl)benzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.963276816 u |
| Formula | C8H6BrNO |
| InChI | InChI=1S/C8H6BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2 |
| InChIKey | LMKVEJWFFPCGJC-UHFFFAOYSA-N |
| Molecular Weight | 212.046 g/mol |
| SMILES | C(O)C=1C=CC(C#N)=CC1Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.814801 |