| SpectraBase Compound ID | JyFILjTrDMJ |
|---|---|
| InChI | InChI=1S/C9H5ClF3N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2 |
| InChIKey | MLJVBFZNPNMMCP-UHFFFAOYSA-N |
| Mol Weight | 219.59 g/mol |
| Molecular Formula | C9H5ClF3N |
| Exact Mass | 219.006261 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6fs05wNMeFJ |
|---|---|
| Name | 4-Chloro-2-(trifluoromethyl)phenylacetonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.006261354 u |
| Formula | C9H5ClF3N |
| InChI | InChI=1S/C9H5ClF3N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2 |
| InChIKey | MLJVBFZNPNMMCP-UHFFFAOYSA-N |
| Molecular Weight | 219.594 g/mol |
| SMILES | C(F)(F)(F)C1=C(C=CC(=C1)Cl)CC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.921893 |