| SpectraBase Compound ID | 3bhdRIXujdO |
|---|---|
| InChI | InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2 |
| InChIKey | CCKNPKNHNFDGND-UHFFFAOYSA-N |
| Mol Weight | 167.2 g/mol |
| Molecular Formula | C8H6FNS |
| Exact Mass | 167.020499 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | I7xzMXNw1Ab |
|---|---|
| Name | 3-Fluorobenzyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 167.020498534 u |
| Formula | C8H6FNS |
| InChI | InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2 |
| InChIKey | CCKNPKNHNFDGND-UHFFFAOYSA-N |
| Molecular Weight | 167.201 g/mol |
| SMILES | C(N=C=S)C1=CC(F)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.911865 |