| SpectraBase Compound ID | JCXetDGH89I |
|---|---|
| InChI | InChI=1S/C8H6BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H |
| InChIKey | AYTVNJIUMVFUCJ-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 | JQt2pChbDnP |
|---|---|
| Name | 2-(4-Bromophenyl)-2-hydroxy-acetonitrile |
| 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/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H |
| InChIKey | AYTVNJIUMVFUCJ-UHFFFAOYSA-N |
| Molecular Weight | 212.046 g/mol |
| SMILES | OC(c1ccc(cc1)Br)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.826875 |