| SpectraBase Compound ID | 533XMMa7xHb |
|---|---|
| InChI | InChI=1S/C16H12F4O2/c1-9-3-10(2)5-14(4-9)22-15(21)11-6-12(16(18,19)20)8-13(17)7-11/h3-8H,1-2H3 |
| InChIKey | WIONHSHCDWAFPE-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 | EzwAQ7GA5hN |
|---|---|
| Name | 3-Fluoro-5-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/c1-9-3-10(2)5-14(4-9)22-15(21)11-6-12(16(18,19)20)8-13(17)7-11/h3-8H,1-2H3 |
| InChIKey | WIONHSHCDWAFPE-UHFFFAOYSA-N |
| Molecular Weight | 312.264 g/mol |
| SMILES | C1=C(C=C(C=C1C(F)(F)F)F)C(=O)OC1=CC(C)=CC(C)=C1 |