| SpectraBase Compound ID | Ab8lq4pvGFC |
|---|---|
| InChI | InChI=1S/C18H16Cl2O4/c1-2-3-9-23-17(21)12-5-4-6-13(10-12)18(22)24-16-11-14(19)7-8-15(16)20/h4-8,10-11H,2-3,9H2,1H3 |
| InChIKey | ZDFYIBRZDXEGCW-UHFFFAOYSA-N |
| Mol Weight | 367.23 g/mol |
| Molecular Formula | C18H16Cl2O4 |
| Exact Mass | 366.042564 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6xeuaCtMS7r |
|---|---|
| Name | Isophthalic acid, butyl 2,5-dichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.042564391 u |
| Formula | C18H16Cl2O4 |
| InChI | InChI=1S/C18H16Cl2O4/c1-2-3-9-23-17(21)12-5-4-6-13(10-12)18(22)24-16-11-14(19)7-8-15(16)20/h4-8,10-11H,2-3,9H2,1H3 |
| InChIKey | ZDFYIBRZDXEGCW-UHFFFAOYSA-N |
| Molecular Weight | 367.228 g/mol |
| SMILES | C1=CC(=C(C=C1Cl)OC(=O)C1=CC(C(OCCCC)=O)=CC=C1)Cl |