| SpectraBase Compound ID | HZrMdq66wOF |
|---|---|
| InChI | InChI=1S/C12H8BrF7O3/c13-7-1-3-8(4-2-7)22-5-6-23-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2 |
| InChIKey | KLQLCLYUPABDKN-UHFFFAOYSA-N |
| Mol Weight | 413.09 g/mol |
| Molecular Formula | C12H8BrF7O3 |
| Exact Mass | 411.954504 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9D8jdFhzcWo |
|---|---|
| Name | 2-(4-Bromophenoxy)ethanol, heptafluorobutyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 411.954504256 u |
| Formula | C12H8BrF7O3 |
| InChI | InChI=1S/C12H8BrF7O3/c13-7-1-3-8(4-2-7)22-5-6-23-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2 |
| InChIKey | KLQLCLYUPABDKN-UHFFFAOYSA-N |
| Molecular Weight | 413.086 g/mol |
| SMILES | C1(=CC=C(C=C1)Br)OCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F |