| SpectraBase Compound ID | IOMTXMULTIh |
|---|---|
| InChI | InChI=1S/C14H11Cl5O4/c1-2-3-6-22-7(20)4-5-8(21)23-14-12(18)10(16)9(15)11(17)13(14)19/h4-5H,2-3,6H2,1H3/b5-4+ |
| InChIKey | FWAPVTJQGLXHOP-SNAWJCMRSA-N |
| Mol Weight | 420.5 g/mol |
| Molecular Formula | C14H11Cl5O4 |
| Exact Mass | 417.909997 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5ACBp6Y4EyG |
|---|---|
| Name | Fumaric acid, butyl pentachlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 417.909997330 u |
| Formula | C14H11Cl5O4 |
| InChI | InChI=1S/C14H11Cl5O4/c1-2-3-6-22-7(20)4-5-8(21)23-14-12(18)10(16)9(15)11(17)13(14)19/h4-5H,2-3,6H2,1H3/b5-4+ |
| InChIKey | FWAPVTJQGLXHOP-SNAWJCMRSA-N |
| Molecular Weight | 420.503 g/mol |
| SMILES | C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)(\C=C\C(OCCCC)=O)=O |