| SpectraBase Compound ID | KElW0D11XQK |
|---|---|
| InChI | InChI=1S/C9H5Cl2N/c10-8-4-3-7(2-1-5-12)9(11)6-8/h1-4,6H/b2-1+ |
| InChIKey | BJDODEOWCFKBBK-OWOJBTEDSA-N |
| Mol Weight | 198.05 g/mol |
| Molecular Formula | C9H5Cl2N |
| Exact Mass | 196.979905 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 3nqbcWacbXu |
|---|---|
| Name | 2-Propenenitrile, 3-(2,4-dichlorophenyl)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.979904565 u |
| Formula | C9H5Cl2N |
| InChI | InChI=1S/C9H5Cl2N/c10-8-4-3-7(2-1-5-12)9(11)6-8/h1-4,6H/b2-1+ |
| InChIKey | BJDODEOWCFKBBK-OWOJBTEDSA-N |
| Molecular Weight | 198.052 g/mol |
| SMILES | C1=CC(=C(C=C1Cl)Cl)\C=C\C#N |
| Spectrum/Structure Validation Score (Raman) | 0.915618 |