| SpectraBase Compound ID | Hup6oS4liIj |
|---|---|
| InChI | InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H |
| InChIKey | ZXGZBHIDSJXKLE-UHFFFAOYSA-N |
| Mol Weight | 214.63 g/mol |
| Molecular Formula | C7H3ClN2O2S |
| Exact Mass | 213.960376 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GMaIg8QoIM3 |
|---|---|
| Name | 4-Chloro-3-nitrophenyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 213.960376217 u |
| Formula | C7H3ClN2O2S |
| InChI | InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H |
| InChIKey | ZXGZBHIDSJXKLE-UHFFFAOYSA-N |
| Molecular Weight | 214.626 g/mol |
| SMILES | C1=C(C=CC(=C1N(=O)=O)Cl)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.959754 |