| SpectraBase Compound ID | BCdU3CUX4Tw |
|---|---|
| InChI | InChI=1S/C9H8BrClO2/c10-8-3-1-7(2-4-8)9(12)13-6-5-11/h1-4H,5-6H2 |
| InChIKey | CSGSRVMOKUOJPL-UHFFFAOYSA-N |
| Mol Weight | 263.52 g/mol |
| Molecular Formula | C9H8BrClO2 |
| Exact Mass | 261.93962 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DHWxNXJSSgA |
|---|---|
| Name | 4-Bromobenzoic acid, 2-chloroethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 261.939620196 u |
| Formula | C9H8BrClO2 |
| InChI | InChI=1S/C9H8BrClO2/c10-8-3-1-7(2-4-8)9(12)13-6-5-11/h1-4H,5-6H2 |
| InChIKey | CSGSRVMOKUOJPL-UHFFFAOYSA-N |
| SMILES | C1(=CC=C(C=C1)C(OCCCl)=O)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.928733 |