| SpectraBase Compound ID | 7mtQ79uEsIm |
|---|---|
| InChI | InChI=1S/C5H7Cl3O2/c1-3(4(9)10-2)5(6,7)8/h3H,1-2H3 |
| InChIKey | SMHQIJCOKPHYTA-UHFFFAOYSA-N |
| Mol Weight | 205.47 g/mol |
| Molecular Formula | C5H7Cl3O2 |
| Exact Mass | 203.951163 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3BdqZ4vQb86 |
|---|---|
| Name | 3,3,3-Trichloro-2-methyl-propionic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 203.951162563 u |
| Formula | C5H7Cl3O2 |
| InChI | InChI=1S/C5H7Cl3O2/c1-3(4(9)10-2)5(6,7)8/h3H,1-2H3 |
| InChIKey | SMHQIJCOKPHYTA-UHFFFAOYSA-N |
| SMILES | C(C(C(Cl)(Cl)Cl)C)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932585 |