| SpectraBase Compound ID | JB1NGzL4rDJ |
|---|---|
| InChI | InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3 |
| InChIKey | KGSQRFPDZCBVBS-UHFFFAOYSA-N |
| Mol Weight | 171.58 g/mol |
| Molecular Formula | C7H6ClNO2 |
| Exact Mass | 171.008706 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 1IDVSD8Fkp8 |
|---|---|
| Name | 3-Chloro-4-nitrotoluene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 171.008706135 u |
| Formula | C7H6ClNO2 |
| InChI | InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3 |
| InChIKey | KGSQRFPDZCBVBS-UHFFFAOYSA-N |
| Molecular Weight | 171.583 g/mol |
| SMILES | N(=O)(=O)C1=C(C=C(C=C1)C)Cl |
| Spectrum/Structure Validation Score (Raman) | 0.979338 |