| SpectraBase Compound ID | 7BcYmVYQaF1 |
|---|---|
| InChI | InChI=1S/C16H12F4O2/c1-9-5-10(2)7-12(6-9)22-15(21)13-4-3-11(17)8-14(13)16(18,19)20/h3-8H,1-2H3 |
| InChIKey | HTVFRQFQOXGZAJ-UHFFFAOYSA-N |
| Mol Weight | 312.26 g/mol |
| Molecular Formula | C16H12F4O2 |
| Exact Mass | 312.077342 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8PoZUTttRgb |
|---|---|
| Name | 4-Fluoro-2-trifluoromethylbenzoic acid, 3,5-dimethylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.077342276 u |
| Formula | C16H12F4O2 |
| InChI | InChI=1S/C16H12F4O2/c1-9-5-10(2)7-12(6-9)22-15(21)13-4-3-11(17)8-14(13)16(18,19)20/h3-8H,1-2H3 |
| InChIKey | HTVFRQFQOXGZAJ-UHFFFAOYSA-N |
| Molecular Weight | 312.264 g/mol |
| SMILES | CC1=CC(C)=CC(=C1)OC(C1=C(C(F)(F)F)C=C(F)C=C1)=O |