| SpectraBase Compound ID | G0sgLsKtjWv |
|---|---|
| InChI | InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11) |
| InChIKey | MRUKIIWRMSYKML-UHFFFAOYSA-N |
| Mol Weight | 170.59 g/mol |
| Molecular Formula | C8H7ClO2 |
| Exact Mass | 170.013457 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JlUmcXVA4BI |
|---|---|
| Name | 4-Chloro-3-methylbenzoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 170.013457163 u |
| Formula | C8H7ClO2 |
| InChI | InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11) |
| InChIKey | MRUKIIWRMSYKML-UHFFFAOYSA-N |
| Molecular Weight | 170.595 g/mol |
| SMILES | C1=CC(=C(C=C1C(O)=O)C)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.850575 |