| SpectraBase Compound ID | K6x8gp6elHd |
|---|---|
| InChI | InChI=1S/C12H9F5O4/c13-11(14,12(15,16)17)10(20)21-8-4-1-7(2-5-8)3-6-9(18)19/h1-2,4-5H,3,6H2,(H,18,19) |
| InChIKey | LAGIHEJEYXGHGM-UHFFFAOYSA-N |
| Mol Weight | 312.19 g/mol |
| Molecular Formula | C12H9F5O4 |
| Exact Mass | 312.0421 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KxsFeUi6BFv |
|---|---|
| Name | 3-(4-Hydroxyphenyl)propionic acid, pentafluoropropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.042099581 u |
| Formula | C12H9F5O4 |
| InChI | InChI=1S/C12H9F5O4/c13-11(14,12(15,16)17)10(20)21-8-4-1-7(2-5-8)3-6-9(18)19/h1-2,4-5H,3,6H2,(H,18,19) |
| InChIKey | LAGIHEJEYXGHGM-UHFFFAOYSA-N |
| Molecular Weight | 312.192 g/mol |
| SMILES | C1=C(C=CC(=C1)OC(C(C(F)(F)F)(F)F)=O)CCC(=O)O |