| SpectraBase Compound ID | I0oksUyiVWS |
|---|---|
| InChI | InChI=1S/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2 |
| InChIKey | GGNLZOLEJMSOKU-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 | KcqrEfJp0W9 |
|---|---|
| Name | Isothiocyanic acid, m-chlorobenzyl ester |
| 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/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2 |
| InChIKey | GGNLZOLEJMSOKU-UHFFFAOYSA-N |
| Molecular Weight | 183.656 g/mol |
| SMILES | C(N=C=S)C1=CC(=CC=C1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932883 |