| SpectraBase Compound ID | 2JtqNz99Ctq |
|---|---|
| InChI | InChI=1S/C12H7Cl5O4/c1-2-20-5(18)3-4-6(19)21-12-10(16)8(14)7(13)9(15)11(12)17/h3-4H,2H2,1H3/b4-3+ |
| InChIKey | MSJGEMUIWSXWBP-ONEGZZNKSA-N |
| Mol Weight | 392.4 g/mol |
| Molecular Formula | C12H7Cl5O4 |
| Exact Mass | 389.878697 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BmXd6AKDhFM |
|---|---|
| Name | Fumaric acid, ethyl pentachlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 389.878697201 u |
| Formula | C12H7Cl5O4 |
| InChI | InChI=1S/C12H7Cl5O4/c1-2-20-5(18)3-4-6(19)21-12-10(16)8(14)7(13)9(15)11(12)17/h3-4H,2H2,1H3/b4-3+ |
| InChIKey | MSJGEMUIWSXWBP-ONEGZZNKSA-N |
| Molecular Weight | 392.449 g/mol |
| SMILES | C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)(\C=C\C(OCC)=O)=O |