| SpectraBase Compound ID | A2sCtajOdz2 |
|---|---|
| InChI | InChI=1S/C9H8BrFO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3 |
| InChIKey | MVDINIAYLXTBKB-UHFFFAOYSA-N |
| Mol Weight | 247.06 g/mol |
| Molecular Formula | C9H8BrFO2 |
| Exact Mass | 245.969171 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3NjAg4SbY5S |
|---|---|
| Name | Benzoic acid, 4-bromo-2-fluoro-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 245.969170659 u |
| Formula | C9H8BrFO2 |
| InChI | InChI=1S/C9H8BrFO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3 |
| InChIKey | MVDINIAYLXTBKB-UHFFFAOYSA-N |
| Molecular Weight | 247.063 g/mol |
| SMILES | C1(F)=C(C=CC(=C1)Br)C(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.835165 |