| SpectraBase Compound ID | 9GA3nPNk4tg |
|---|---|
| InChI | InChI=1S/C12H7ClF2O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3 |
| InChIKey | DVOVLJMPRHGTHC-UHFFFAOYSA-N |
| Mol Weight | 304.63 g/mol |
| Molecular Formula | C12H7ClF2O5 |
| Exact Mass | 303.995007 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BnyUoHjHdjn |
|---|---|
| Name | Scopoletin, chlorodifluoroacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 303.995007346 u |
| Formula | C12H7ClF2O5 |
| InChI | InChI=1S/C12H7ClF2O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3 |
| InChIKey | DVOVLJMPRHGTHC-UHFFFAOYSA-N |
| Molecular Weight | 304.633 g/mol |
| SMILES | C12=C(C=C(C(=C2)OC)OC(C(F)(F)Cl)=O)OC(C=C1)=O |