| SpectraBase Compound ID | AIUdm8vyfhS |
|---|---|
| InChI | InChI=1S/C9H7F3O2S/c1-6(13)14-7-2-4-8(5-3-7)15-9(10,11)12/h2-5H,1H3 |
| InChIKey | QKCMBPVCMOFCID-UHFFFAOYSA-N |
| Mol Weight | 236.21 g/mol |
| Molecular Formula | C9H7F3O2S |
| Exact Mass | 236.011885 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1jbSbY6NnCK |
|---|---|
| Name | 4-(Trifluoromethylthio)phenol, acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.011885126 u |
| Formula | C9H7F3O2S |
| InChI | InChI=1S/C9H7F3O2S/c1-6(13)14-7-2-4-8(5-3-7)15-9(10,11)12/h2-5H,1H3 |
| InChIKey | QKCMBPVCMOFCID-UHFFFAOYSA-N |
| Molecular Weight | 236.208 g/mol |
| SMILES | C(F)(F)(F)SC1=CC=C(OC(=O)C)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.918022 |