| SpectraBase Compound ID | Ai3UaA5lWbU |
|---|---|
| InChI | InChI=1S/C8H5Cl2NS/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2 |
| InChIKey | JZHPXEMPVDMDFB-UHFFFAOYSA-N |
| Mol Weight | 218.1 g/mol |
| Molecular Formula | C8H5Cl2NS |
| Exact Mass | 216.951976 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2NrWa4zQYfH |
|---|---|
| Name | 2,4-Dichlorobenzyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 216.951975739 u |
| Formula | C8H5Cl2NS |
| InChI | InChI=1S/C8H5Cl2NS/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2 |
| InChIKey | JZHPXEMPVDMDFB-UHFFFAOYSA-N |
| Molecular Weight | 218.101 g/mol |
| SMILES | C(N=C=S)C1=C(C=C(Cl)C=C1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.909427 |