| SpectraBase Compound ID | 4n5NQpj8zj8 |
|---|---|
| InChI | InChI=1S/C14H15Cl3O4/c1-9(2)7-20-12(18)10-3-5-11(6-4-10)13(19)21-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3 |
| InChIKey | KAJUCWYXNZWYFN-UHFFFAOYSA-N |
| Mol Weight | 353.63 g/mol |
| Molecular Formula | C14H15Cl3O4 |
| Exact Mass | 352.003592 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Iaj49hFmoYT |
|---|---|
| Name | Terephthalic acid, isobutyl 2,2,2-trichloroethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.003592059 u |
| Formula | C14H15Cl3O4 |
| InChI | InChI=1S/C14H15Cl3O4/c1-9(2)7-20-12(18)10-3-5-11(6-4-10)13(19)21-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3 |
| InChIKey | KAJUCWYXNZWYFN-UHFFFAOYSA-N |
| Molecular Weight | 353.629 g/mol |
| SMILES | C1=C(C=CC(=C1)C(OCC(Cl)(Cl)Cl)=O)C(OCC(C)C)=O |