| SpectraBase Compound ID | 4AeV4LEVYSD |
|---|---|
| InChI | InChI=1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3 |
| InChIKey | FSSOXPFLDSMDKO-UHFFFAOYSA-N |
| Mol Weight | 210.07 g/mol |
| Molecular Formula | C9H8BrN |
| Exact Mass | 208.984012 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 97iEEpkQMf3 |
|---|---|
| Name | 2-(4-Bromophenyl)propanenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.984012262 u |
| Formula | C9H8BrN |
| InChI | InChI=1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3 |
| InChIKey | FSSOXPFLDSMDKO-UHFFFAOYSA-N |
| Molecular Weight | 210.074 g/mol |
| SMILES | C1(Br)=CC=C(C=C1)C(C)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.859296 |