| SpectraBase Compound ID | KQZr9vhKar5 |
|---|---|
| InChI | InChI=1S/C7H6F2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2 |
| InChIKey | PMVFMBMIMRXHDS-UHFFFAOYSA-N |
| Mol Weight | 160.18 g/mol |
| Molecular Formula | C7H6F2S |
| Exact Mass | 160.015828 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HO1xjNJeNHt |
|---|---|
| Name | (3,4-Difluorophenyl)methanethiol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 160.015827693 u |
| Formula | C7H6F2S |
| InChI | InChI=1S/C7H6F2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2 |
| InChIKey | PMVFMBMIMRXHDS-UHFFFAOYSA-N |
| Molecular Weight | 160.182 g/mol |
| SMILES | C1(F)=C(C=CC(=C1)CS)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.839008 |