| SpectraBase Compound ID | 2Y2v00qfhLg |
|---|---|
| InChI | InChI=1S/C9H5BrN2/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4H2 |
| InChIKey | WQHQCMNEJVAMGY-UHFFFAOYSA-N |
| Mol Weight | 221.06 g/mol |
| Molecular Formula | C9H5BrN2 |
| Exact Mass | 219.963611 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2hZJibfDNKp |
|---|---|
| Name | 5-(Bromomethyl)benzene-1,3-dicarbonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.963611169 u |
| Formula | C9H5BrN2 |
| InChI | InChI=1S/C9H5BrN2/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4H2 |
| InChIKey | WQHQCMNEJVAMGY-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC(C#N)=CC(=C1)CBr |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.949598 |