| SpectraBase Compound ID | 9j5MnkJQwZH |
|---|---|
| InChI | InChI=1S/C13H12F2O2/c1-3-6-9(4-2)17-13(16)12-10(14)7-5-8-11(12)15/h5,7-9H,4H2,1-2H3 |
| InChIKey | MRLUKPZMKZZDKY-UHFFFAOYSA-N |
| Mol Weight | 238.23 g/mol |
| Molecular Formula | C13H12F2O2 |
| Exact Mass | 238.080536 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FDTPk7Pb5hS |
|---|---|
| Name | 2,6-Difluorobenzoic acid, hex-4-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 238.080535950 u |
| Formula | C13H12F2O2 |
| InChI | InChI=1S/C13H12F2O2/c1-3-6-9(4-2)17-13(16)12-10(14)7-5-8-11(12)15/h5,7-9H,4H2,1-2H3 |
| InChIKey | MRLUKPZMKZZDKY-UHFFFAOYSA-N |
| Molecular Weight | 238.234 g/mol |
| SMILES | C(=O)(OC(C#CC)CC)C=1C(F)=CC=CC1F |