| SpectraBase Compound ID | 7iid01Fr2rD |
|---|---|
| InChI | InChI=1S/C4H5Cl3O/c1-2(5)3(8)4(6)7/h2,4H,1H3 |
| InChIKey | QTGXVEKFZMQAHV-UHFFFAOYSA-N |
| Mol Weight | 175.44 g/mol |
| Molecular Formula | C4H5Cl3O |
| Exact Mass | 173.940598 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8tzclk3rBg5 |
|---|---|
| Name | 1,1,3-Trichlorobutan-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 173.940597880 u |
| Formula | C4H5Cl3O |
| InChI | InChI=1S/C4H5Cl3O/c1-2(5)3(8)4(6)7/h2,4H,1H3 |
| InChIKey | QTGXVEKFZMQAHV-UHFFFAOYSA-N |
| Molecular Weight | 175.442 g/mol |
| SMILES | C(C(C(C)Cl)=O)(Cl)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.961168 |