| SpectraBase Compound ID | gTugBWlBFJ |
|---|---|
| InChI | InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | DGDAVTPQCQXLGU-UHFFFAOYSA-N |
| Mol Weight | 181.15 g/mol |
| Molecular Formula | C8H7NO4 |
| Exact Mass | 181.037508 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | LJEC8xE87Cr |
|---|---|
| Name | 2-Nitro-m-toluic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 181.037507705 u |
| Formula | C8H7NO4 |
| InChI | InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | DGDAVTPQCQXLGU-UHFFFAOYSA-N |
| SMILES | OC(C1=CC=CC(=C1N(=O)=O)C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.945984 |