| SpectraBase Compound ID | 9RHnTBEDKjz |
|---|---|
| InChI | InChI=1S/C9H8BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2 |
| InChIKey | QBIXYALEBZJFSR-UHFFFAOYSA-N |
| Mol Weight | 226.07 g/mol |
| Molecular Formula | C9H8BrNO |
| Exact Mass | 224.978927 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | G4OX13BMoQL |
|---|---|
| Name | 3-(4-Bromophenyl)-3-hydroxy-propanenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.978926881 u |
| Formula | C9H8BrNO |
| InChI | InChI=1S/C9H8BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2 |
| InChIKey | QBIXYALEBZJFSR-UHFFFAOYSA-N |
| Molecular Weight | 226.073 g/mol |
| SMILES | C(#N)CC(C=1C=CC(=CC1)Br)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.898785 |