| SpectraBase Compound ID | KcC39MZUHpt |
|---|---|
| InChI | InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3 |
| InChIKey | XTYLRVPBHHRTMS-UHFFFAOYSA-N |
| Mol Weight | 183.66 g/mol |
| Molecular Formula | C8H6ClNS |
| Exact Mass | 182.990948 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FXdkQwrwlEC |
|---|---|
| Name | Benzene, 4-chloro-1-isothiocyanato-2-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 182.990948071 u |
| Formula | C8H6ClNS |
| InChI | InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3 |
| InChIKey | XTYLRVPBHHRTMS-UHFFFAOYSA-N |
| Molecular Weight | 183.656 g/mol |
| SMILES | C1(=C(C=CC(=C1)Cl)N=C=S)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.860574 |