| SpectraBase Compound ID | 4VoVPoE5yQG |
|---|---|
| InChI | InChI=1S/C18H16BrFO4/c1-2-3-9-23-17(21)12-5-4-6-13(10-12)18(22)24-16-8-7-14(20)11-15(16)19/h4-8,10-11H,2-3,9H2,1H3 |
| InChIKey | YDGGZSUASKWDAJ-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 | Kif3LJYjvfi |
|---|---|
| Name | Isophthalic acid, 2-bromo-4-fluorophenyl butyl 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/c1-2-3-9-23-17(21)12-5-4-6-13(10-12)18(22)24-16-8-7-14(20)11-15(16)19/h4-8,10-11H,2-3,9H2,1H3 |
| InChIKey | YDGGZSUASKWDAJ-UHFFFAOYSA-N |
| Molecular Weight | 395.224 g/mol |
| SMILES | C1=CC(OC(C2=CC(=CC=C2)C(OCCCC)=O)=O)=C(C=C1F)Br |