| SpectraBase Compound ID | LqDii3wlso7 |
|---|---|
| InChI | InChI=1S/C8H6ClNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3 |
| InChIKey | UIZZXGXTVVWRED-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 | 1Ov4GM6j2bN |
|---|---|
| Name | 2-Chloro-4-methylphenyl isothiocyanate |
| 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/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3 |
| InChIKey | UIZZXGXTVVWRED-UHFFFAOYSA-N |
| Molecular Weight | 183.656 g/mol |
| SMILES | C1=C(C(=CC(=C1)C)Cl)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.944376 |