| SpectraBase Compound ID | DuPkZCGvFIO |
|---|---|
| InChI | InChI=1S/C12H9F3O2/c1-3-8(2)17-11(16)9-5-4-6-10(7-9)12(13,14)15/h1,4-8H,2H3 |
| InChIKey | BQMCGHSTKXWCNK-UHFFFAOYSA-N |
| Mol Weight | 242.2 g/mol |
| Molecular Formula | C12H9F3O2 |
| Exact Mass | 242.055464 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 339oScr6gnX |
|---|---|
| Name | 3-Trifluoromethylbenzoic acid, but-3-yn-2-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 242.055464017 u |
| Formula | C12H9F3O2 |
| InChI | InChI=1S/C12H9F3O2/c1-3-8(2)17-11(16)9-5-4-6-10(7-9)12(13,14)15/h1,4-8H,2H3 |
| InChIKey | BQMCGHSTKXWCNK-UHFFFAOYSA-N |
| Molecular Weight | 242.197 g/mol |
| SMILES | C1(=CC=CC(=C1)C(OC(C#C)C)=O)C(F)(F)F |