| SpectraBase Compound ID | HjGi4qcw9Yv |
|---|---|
| InChI | InChI=1S/C8H6F3NO2/c9-8(10,11)5-6-2-1-3-7(4-6)12(13)14/h1-4H,5H2 |
| InChIKey | SHJFJTDWIOLJGC-UHFFFAOYSA-N |
| Mol Weight | 205.14 g/mol |
| Molecular Formula | C8H6F3NO2 |
| Exact Mass | 205.035063 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 65YnWPivAMY |
|---|---|
| Name | 1-Nitro-3-(2,2,2-trifluoroethyl)benzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 205.035062924 u |
| Formula | C8H6F3NO2 |
| InChI | InChI=1S/C8H6F3NO2/c9-8(10,11)5-6-2-1-3-7(4-6)12(13)14/h1-4H,5H2 |
| InChIKey | SHJFJTDWIOLJGC-UHFFFAOYSA-N |
| Molecular Weight | 205.136 g/mol |
| SMILES | C=1(C=C(C=CC1)CC(F)(F)F)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891183 |