| SpectraBase Compound ID | DMZsBVJjpJI |
|---|---|
| InChI | InChI=1S/C8H7BrOS/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3 |
| InChIKey | PYTDDTLAMAGZAQ-UHFFFAOYSA-N |
| Mol Weight | 231.11 g/mol |
| Molecular Formula | C8H7BrOS |
| Exact Mass | 229.940099 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AQ4chc2vbhF |
|---|---|
| Name | 2-Bromothiophenol, S-acetyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 229.940099018 u |
| Formula | C8H7BrOS |
| InChI | InChI=1S/C8H7BrOS/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3 |
| InChIKey | PYTDDTLAMAGZAQ-UHFFFAOYSA-N |
| Molecular Weight | 231.107 g/mol |
| SMILES | C1(SC(C)=O)=C(C=CC=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.82031 |