| SpectraBase Compound ID | 6f2E05ddsDh |
|---|---|
| InChI | InChI=1S/C7H7ClS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3 |
| InChIKey | CKUHTPJQIPSKFS-UHFFFAOYSA-N |
| Mol Weight | 158.65 g/mol |
| Molecular Formula | C7H7ClS |
| Exact Mass | 157.995699 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4sYvPgIWtwD |
|---|---|
| Name | o-Toluenethiol, 5-chloro- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 157.995699099 u |
| Formula | C7H7ClS |
| InChI | InChI=1S/C7H7ClS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3 |
| InChIKey | CKUHTPJQIPSKFS-UHFFFAOYSA-N |
| SMILES | C1(S)=C(C=CC(=C1)Cl)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.861147 |