| SpectraBase Compound ID | 9BesqyrySB5 |
|---|---|
| InChI | InChI=1S/C12H12BrClO4/c1-7(13)11(15)17-9-4-3-5-10(6-9)18-12(16)8(2)14/h3-8H,1-2H3 |
| InChIKey | IFOYMNOTJKXKME-UHFFFAOYSA-N |
| Mol Weight | 335.58 g/mol |
| Molecular Formula | C12H12BrClO4 |
| Exact Mass | 333.96075 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IYS4ETswyQS |
|---|---|
| Name | 1,3-Benzenediol, o-(2-bromopropionyl)-o'-(2-chloropropionyl)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 333.960749562 u |
| Formula | C12H12BrClO4 |
| InChI | InChI=1S/C12H12BrClO4/c1-7(13)11(15)17-9-4-3-5-10(6-9)18-12(16)8(2)14/h3-8H,1-2H3 |
| InChIKey | IFOYMNOTJKXKME-UHFFFAOYSA-N |
| Molecular Weight | 335.581 g/mol |
| SMILES | C1=C(C=C(C=C1)OC(C(C)Cl)=O)OC(C(C)Br)=O |