| SpectraBase Compound ID | 1D4wen7drdt |
|---|---|
| InChI | InChI=1S/C12H7Cl3O2S/c13-7-4-9(14)12(10(15)5-7)17-11(16)6-8-2-1-3-18-8/h1-5H,6H2 |
| InChIKey | XWWPFOULTVFXQJ-UHFFFAOYSA-N |
| Mol Weight | 321.61 g/mol |
| Molecular Formula | C12H7Cl3O2S |
| Exact Mass | 319.923234 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2HXcVM8k5p5 |
|---|---|
| Name | 2-Thiophenylacetic acid, 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 319.923233737 u |
| Formula | C12H7Cl3O2S |
| InChI | InChI=1S/C12H7Cl3O2S/c13-7-4-9(14)12(10(15)5-7)17-11(16)6-8-2-1-3-18-8/h1-5H,6H2 |
| InChIKey | XWWPFOULTVFXQJ-UHFFFAOYSA-N |
| Molecular Weight | 321.605 g/mol |
| SMILES | C(=O)(OC1=C(C=C(C=C1Cl)Cl)Cl)CC=1SC=CC1 |