| SpectraBase Compound ID | CmphTqTdXvt |
|---|---|
| InChI | InChI=1S/C5H5Cl3O/c1-2-3-4(9)5(6,7)8/h2-3H,1H3/b3-2+ |
| InChIKey | ZHGBODOOUWEBSI-NSCUHMNNSA-N |
| Mol Weight | 187.45 g/mol |
| Molecular Formula | C5H5Cl3O |
| Exact Mass | 185.940598 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CyGv41sjBRa |
|---|---|
| Name | 1,1,1-Trichloropent-(E)-3-en-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 185.940597880 u |
| Formula | C5H5Cl3O |
| InChI | InChI=1S/C5H5Cl3O/c1-2-3-4(9)5(6,7)8/h2-3H,1H3/b3-2+ |
| InChIKey | ZHGBODOOUWEBSI-NSCUHMNNSA-N |
| Molecular Weight | 187.453 g/mol |
| SMILES | C(C(\C=C\C)=O)(Cl)(Cl)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.951371 |