| SpectraBase Compound ID | BM3J6teFhgE |
|---|---|
| InChI | InChI=1S/C9H8F2O2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3 |
| InChIKey | VTNZLYJCCASTNV-UHFFFAOYSA-N |
| Mol Weight | 186.16 g/mol |
| Molecular Formula | C9H8F2O2 |
| Exact Mass | 186.049236 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3IVW9c3zGXk |
|---|---|
| Name | 2,5-Difluorobenzoic acid, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 186.049235822 u |
| Formula | C9H8F2O2 |
| InChI | InChI=1S/C9H8F2O2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3 |
| InChIKey | VTNZLYJCCASTNV-UHFFFAOYSA-N |
| Molecular Weight | 186.158 g/mol |
| SMILES | C1=C(C=C(C(OCC)=O)C(=C1)F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.905213 |