| SpectraBase Compound ID | D1GazodVAHb |
|---|---|
| InChI | InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | XXXOBNJIIZQSPT-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 | 8UhfDmADgAC |
|---|---|
| Name | 4-Nitro-o-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/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | XXXOBNJIIZQSPT-UHFFFAOYSA-N |
| SMILES | OC(C1=C(C=C(C=C1)N(=O)=O)C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.975835 |