| SpectraBase Compound ID | 2ba34GO3Rnl |
|---|---|
| InChI | InChI=1S/C10H9ClO3/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3 |
| InChIKey | ROEAQGOTHCMVBK-UHFFFAOYSA-N |
| Mol Weight | 212.63 g/mol |
| Molecular Formula | C10H9ClO3 |
| Exact Mass | 212.024022 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8TgVOBIlRWm |
|---|---|
| Name | Isophthalic acid monochloride, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.024021847 u |
| Formula | C10H9ClO3 |
| InChI | InChI=1S/C10H9ClO3/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3 |
| InChIKey | ROEAQGOTHCMVBK-UHFFFAOYSA-N |
| Molecular Weight | 212.632 g/mol |
| SMILES | C(C1=CC=CC(C(OCC)=O)=C1)(Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955238 |