| SpectraBase Compound ID | 69sWpxr6tJf |
|---|---|
| InChI | InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3 |
| InChIKey | KZBOXYKTSUUBTO-UHFFFAOYSA-N |
| Mol Weight | 182.13 g/mol |
| Molecular Formula | C7H6N2O4 |
| Exact Mass | 182.032757 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | KVnpyNb0AW7 |
|---|---|
| Name | 2,5-Dinitrotoluene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 182.032756677 u |
| Formula | C7H6N2O4 |
| InChI | InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3 |
| InChIKey | KZBOXYKTSUUBTO-UHFFFAOYSA-N |
| Molecular Weight | 182.135 g/mol |
| SMILES | N(=O)(=O)C=1C=CC(=C(C1)C)N(=O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.993284 |