| SpectraBase Compound ID | GCHkvqnOYIf |
|---|---|
| InChI | InChI=1S/C8H5ClN2O2/c9-7-2-1-6(3-4-10)5-8(7)11(12)13/h1-2,5H,3H2 |
| InChIKey | QPAQAMJCBZXCGT-UHFFFAOYSA-N |
| Mol Weight | 196.59 g/mol |
| Molecular Formula | C8H5ClN2O2 |
| Exact Mass | 196.003955 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CifGz2WIH6n |
|---|---|
| Name | 2-(4-Chloro-3-nitrophenyl)acetonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.003955107 u |
| Formula | C8H5ClN2O2 |
| InChI | InChI=1S/C8H5ClN2O2/c9-7-2-1-6(3-4-10)5-8(7)11(12)13/h1-2,5H,3H2 |
| InChIKey | QPAQAMJCBZXCGT-UHFFFAOYSA-N |
| Molecular Weight | 196.593 g/mol |
| SMILES | C1=C(C=CC(=C1N(=O)=O)Cl)CC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.925973 |