| SpectraBase Compound ID | CR8BNT1cOYZ |
|---|---|
| InChI | InChI=1S/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H |
| InChIKey | JLEMKZDHFGCHLO-UHFFFAOYSA-N |
| Mol Weight | 204.07 g/mol |
| Molecular Formula | C7H3Cl2NS |
| Exact Mass | 202.936326 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EX1tQgBucqE |
|---|---|
| Name | 3,5-Dichlorophenyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 202.936325675 u |
| Formula | C7H3Cl2NS |
| InChI | InChI=1S/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H |
| InChIKey | JLEMKZDHFGCHLO-UHFFFAOYSA-N |
| Molecular Weight | 204.074 g/mol |
| SMILES | C1=C(C=C(C=C1Cl)Cl)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.857902 |