| SpectraBase Compound ID | 5xpNEvYJzn6 |
|---|---|
| InChI | InChI=1S/C13H9Cl5O4/c1-2-5-21-6(19)3-4-7(20)22-13-11(17)9(15)8(14)10(16)12(13)18/h3-4H,2,5H2,1H3/b4-3+ |
| InChIKey | SZMBLVSWIKXQFX-ONEGZZNKSA-N |
| Mol Weight | 406.5 g/mol |
| Molecular Formula | C13H9Cl5O4 |
| Exact Mass | 403.894347 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EVUMQrY2QA9 |
|---|---|
| Name | Fumaric acid, pentachlorophenyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 403.894347266 u |
| Formula | C13H9Cl5O4 |
| InChI | InChI=1S/C13H9Cl5O4/c1-2-5-21-6(19)3-4-7(20)22-13-11(17)9(15)8(14)10(16)12(13)18/h3-4H,2,5H2,1H3/b4-3+ |
| InChIKey | SZMBLVSWIKXQFX-ONEGZZNKSA-N |
| Molecular Weight | 406.476 g/mol |
| SMILES | C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)(\C=C\C(OCCC)=O)=O |