| SpectraBase Compound ID | FD2pzleF8bW |
|---|---|
| InChI | InChI=1S/C10H9F3O2/c1-7-3-2-4-8(5-7)9(14)15-6-10(11,12)13/h2-5H,6H2,1H3 |
| InChIKey | ZDESDKWVNOCSPD-UHFFFAOYSA-N |
| Mol Weight | 218.18 g/mol |
| Molecular Formula | C10H9F3O2 |
| Exact Mass | 218.055464 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BFNX5ua1yPF |
|---|---|
| Name | 3-Methylbenzoic acid, 2,2,2-trifluoroethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 218.055464017 u |
| Formula | C10H9F3O2 |
| InChI | InChI=1S/C10H9F3O2/c1-7-3-2-4-8(5-7)9(14)15-6-10(11,12)13/h2-5H,6H2,1H3 |
| InChIKey | ZDESDKWVNOCSPD-UHFFFAOYSA-N |
| Molecular Weight | 218.175 g/mol |
| SMILES | C(=O)(OCC(F)(F)F)C1=CC(C)=CC=C1 |