| SpectraBase Compound ID | 5Q5D1KhiLHn |
|---|---|
| InChI | InChI=1S/C8H4BrNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,5H |
| InChIKey | TWBKTVRLNPAITK-UHFFFAOYSA-N |
| Mol Weight | 210.03 g/mol |
| Molecular Formula | C8H4BrNO |
| Exact Mass | 208.947627 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9zD9HpTKtTW |
|---|---|
| Name | 4-Bromo-2-formylbenzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.947626752 u |
| Formula | C8H4BrNO |
| InChI | InChI=1S/C8H4BrNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,5H |
| InChIKey | TWBKTVRLNPAITK-UHFFFAOYSA-N |
| Molecular Weight | 210.030 g/mol |
| SMILES | C(C1=C(C=C(C=C1)Br)C=O)#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945444 |