| SpectraBase Compound ID | GiPeCqaueJp |
|---|---|
| InChI | InChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-4-3-5-13(8-12)18(22)24-16-7-6-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3 |
| InChIKey | VDQQAFYESLIENV-UHFFFAOYSA-N |
| Mol Weight | 395.22 g/mol |
| Molecular Formula | C18H16BrFO4 |
| Exact Mass | 394.0216 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CkEc0HKDoWt |
|---|---|
| Name | Isophthalic acid, 2-bromo-4-fluorophenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 394.021600154 u |
| Formula | C18H16BrFO4 |
| InChI | InChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-4-3-5-13(8-12)18(22)24-16-7-6-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3 |
| InChIKey | VDQQAFYESLIENV-UHFFFAOYSA-N |
| Molecular Weight | 395.224 g/mol |
| SMILES | CC(C)COC(C1=CC(=CC=C1)C(OC1=CC=C(C=C1Br)F)=O)=O |