| SpectraBase Compound ID | EKGE6MEFb6H |
|---|---|
| InChI | InChI=1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | PBSUMBYSVFTMNG-UHFFFAOYSA-N |
| Mol Weight | 170.59 g/mol |
| Molecular Formula | C8H7ClO2 |
| Exact Mass | 170.013457 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | BhwjFuZNFZr |
|---|---|
| Name | 3-(Chloromethyl)benzoic 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/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | PBSUMBYSVFTMNG-UHFFFAOYSA-N |
| Molecular Weight | 170.595 g/mol |
| SMILES | C(O)(C=1C=CC=C(C1)CCl)=O |
| Spectrum/Structure Validation Score (Raman) | 0.979689 |