| SpectraBase Compound ID | A7z7FhObZAX |
|---|---|
| InChI | InChI=1S/C9H5Cl3N2O6/c10-9(11,12)4-20-8(15)5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3H,4H2 |
| InChIKey | BFXMGIIKWMJVFQ-UHFFFAOYSA-N |
| Mol Weight | 343.51 g/mol |
| Molecular Formula | C9H5Cl3N2O6 |
| Exact Mass | 341.921319 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9ltZ73iLYNl |
|---|---|
| Name | 2,2,2-Trichloroethyl 3,5-dinitrobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 341.921318983 u |
| Formula | C9H5Cl3N2O6 |
| InChI | InChI=1S/C9H5Cl3N2O6/c10-9(11,12)4-20-8(15)5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3H,4H2 |
| InChIKey | BFXMGIIKWMJVFQ-UHFFFAOYSA-N |
| Molecular Weight | 343.506 g/mol |
| SMILES | C1(=CC(=CC(=C1)N(=O)=O)N(=O)=O)C(=O)OCC(Cl)(Cl)Cl |