| SpectraBase Compound ID | 4mrUFbA2MJT |
|---|---|
| InChI | InChI=1S/C12H7BrF8O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2 |
| InChIKey | PCXNEAYFCQQGHJ-UHFFFAOYSA-N |
| Mol Weight | 415.08 g/mol |
| Molecular Formula | C12H7BrF8O2 |
| Exact Mass | 413.950168 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 35rL1CPa8kG |
|---|---|
| Name | 3-Bromobenzoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 413.950167767 u |
| Formula | C12H7BrF8O2 |
| InChI | InChI=1S/C12H7BrF8O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2 |
| InChIKey | PCXNEAYFCQQGHJ-UHFFFAOYSA-N |
| Molecular Weight | 415.077 g/mol |
| SMILES | C1=CC=C(C=C1C(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)Br |