| SpectraBase Compound ID | HOFfpB0Bdd8 |
|---|---|
| InChI | InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)13-5-12/h1-4H |
| InChIKey | WRBJDWSTNUOWMF-UHFFFAOYSA-N |
| Mol Weight | 203.18 g/mol |
| Molecular Formula | C8H4F3NS |
| Exact Mass | 203.001655 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AfK8uwzonFx |
|---|---|
| Name | p-Trifluoromethylphenylisothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 203.001654796 u |
| Formula | C8H4F3NS |
| InChI | InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)13-5-12/h1-4H |
| InChIKey | WRBJDWSTNUOWMF-UHFFFAOYSA-N |
| Molecular Weight | 203.182 g/mol |
| SMILES | C1=CC(=CC=C1C(F)(F)F)SC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.916542 |