| SpectraBase Compound ID | 5p4zAQ9euiH |
|---|---|
| InChI | InChI=1S/C4H5Cl3O2/c1-9-3(8)2-4(5,6)7/h2H2,1H3 |
| InChIKey | FBMIRDYZKMXRFO-UHFFFAOYSA-N |
| Mol Weight | 191.44 g/mol |
| Molecular Formula | C4H5Cl3O2 |
| Exact Mass | 189.935512 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3HsLgXBhLZc |
|---|---|
| Name | 3,3,3-Trichloropropionic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 189.935512499 u |
| Formula | C4H5Cl3O2 |
| InChI | InChI=1S/C4H5Cl3O2/c1-9-3(8)2-4(5,6)7/h2H2,1H3 |
| InChIKey | FBMIRDYZKMXRFO-UHFFFAOYSA-N |
| SMILES | C(C(Cl)(Cl)Cl)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.89555 |