| SpectraBase Compound ID | LBTD3M5aPnx |
|---|---|
| InChI | InChI=1S/C9H7Cl3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2 |
| InChIKey | ATMAFOGHBMIGMV-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 | 4RKaZ1ce7zP |
|---|---|
| Name | Acetic acid, trichloro-, phenylmethyl 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/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2 |
| InChIKey | ATMAFOGHBMIGMV-UHFFFAOYSA-N |
| Molecular Weight | 253.512 g/mol |
| SMILES | C(Cl)(Cl)(Cl)C(=O)OCC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955479 |