| SpectraBase Compound ID | DUgmYuGSFqT |
|---|---|
| InChI | InChI=1S/C9H8F2O2S/c1-13-8(12)6-2-4-7(5-3-6)14-9(10)11/h2-5,9H,1H3 |
| InChIKey | ZPNSKYAIIGVUFI-UHFFFAOYSA-N |
| Mol Weight | 218.22 g/mol |
| Molecular Formula | C9H8F2O2S |
| Exact Mass | 218.021307 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JjIvOHzn5Pv |
|---|---|
| Name | Methyl 4-[(difluoromethyl)thio]benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 218.021306996 u |
| Formula | C9H8F2O2S |
| InChI | InChI=1S/C9H8F2O2S/c1-13-8(12)6-2-4-7(5-3-6)14-9(10)11/h2-5,9H,1H3 |
| InChIKey | ZPNSKYAIIGVUFI-UHFFFAOYSA-N |
| Molecular Weight | 218.218 g/mol |
| SMILES | C1(SC(F)F)=CC=C(C=C1)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.912219 |