| SpectraBase Compound ID | 3riI85OTvwd |
|---|---|
| InChI | InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2 |
| InChIKey | HUEULXLHYYYTTP-UHFFFAOYSA-N |
| Mol Weight | 214.05 g/mol |
| Molecular Formula | C9H5Cl2NO |
| Exact Mass | 212.974819 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 210gywjdvaH |
|---|---|
| Name | 3,4-Dichlorobenzoylacetonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.974819184 u |
| Formula | C9H5Cl2NO |
| InChI | InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2 |
| InChIKey | HUEULXLHYYYTTP-UHFFFAOYSA-N |
| SMILES | C1(=CC(=CC=C1Cl)C(CC#N)=O)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.953716 |