| SpectraBase Compound ID | J3N7n6lgIlK |
|---|---|
| InChI | InChI=1S/C12H7F7O4/c1-22-8(20)6-4-2-3-5-7(6)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3 |
| InChIKey | LDVFFYMTANOVAI-UHFFFAOYSA-N |
| Mol Weight | 348.17 g/mol |
| Molecular Formula | C12H7F7O4 |
| Exact Mass | 348.023256 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5hXc0NfPd8T |
|---|---|
| Name | Methyl salicylate, o-heptafluorobutyryl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.023255842 u |
| Formula | C12H7F7O4 |
| InChI | InChI=1S/C12H7F7O4/c1-22-8(20)6-4-2-3-5-7(6)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3 |
| InChIKey | LDVFFYMTANOVAI-UHFFFAOYSA-N |
| Molecular Weight | 348.173 g/mol |
| SMILES | C1(=CC=CC=C1C(OC)=O)OC(=O)C(C(C(F)(F)F)(F)F)(F)F |