| SpectraBase Compound ID | 3xb3D3tdonD |
|---|---|
| InChI | InChI=1S/C10H9F3O2/c1-7-2-4-8(5-3-7)9(14)15-6-10(11,12)13/h2-5H,6H2,1H3 |
| InChIKey | BBIAWXTWJCQNCN-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 | IqpumqSPCmV |
|---|---|
| Name | 4-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/c1-7-2-4-8(5-3-7)9(14)15-6-10(11,12)13/h2-5H,6H2,1H3 |
| InChIKey | BBIAWXTWJCQNCN-UHFFFAOYSA-N |
| Molecular Weight | 218.175 g/mol |
| SMILES | C1(=CC=C(C=C1)C)C(OCC(F)(F)F)=O |