| SpectraBase Compound ID | ESU9wZiawle |
|---|---|
| InChI | InChI=1S/C9H7Cl3O2/c1-6-3-2-4-7(5-6)14-8(13)9(10,11)12/h2-5H,1H3 |
| InChIKey | WEXLTVMJHWNNTN-UHFFFAOYSA-N |
| Mol Weight | 253.51 g/mol |
| Molecular Formula | C9H7Cl3O2 |
| Exact Mass | 251.951163 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5zmd7AXS95m |
|---|---|
| Name | Trichloroacetic acid, 3-methylphenyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 251.951162563 u |
| Formula | C9H7Cl3O2 |
| InChI | InChI=1S/C9H7Cl3O2/c1-6-3-2-4-7(5-6)14-8(13)9(10,11)12/h2-5H,1H3 |
| InChIKey | WEXLTVMJHWNNTN-UHFFFAOYSA-N |
| Molecular Weight | 253.512 g/mol |
| SMILES | CC1=CC=CC(=C1)OC(C(Cl)(Cl)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.915664 |