| SpectraBase Compound ID | Fi32asLuYFI |
|---|---|
| InChI | InChI=1S/C17H14BrFO4/c1-2-8-22-16(20)11-4-3-5-12(9-11)17(21)23-15-7-6-13(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3 |
| InChIKey | CDIHJJIXEQBVML-UHFFFAOYSA-N |
| Mol Weight | 381.2 g/mol |
| Molecular Formula | C17H14BrFO4 |
| Exact Mass | 380.00595 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K53dFqFkxbZ |
|---|---|
| Name | Isophthalic acid, 2-bromo-4-fluorophenyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 380.005950090 u |
| Formula | C17H14BrFO4 |
| InChI | InChI=1S/C17H14BrFO4/c1-2-8-22-16(20)11-4-3-5-12(9-11)17(21)23-15-7-6-13(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3 |
| InChIKey | CDIHJJIXEQBVML-UHFFFAOYSA-N |
| Molecular Weight | 381.197 g/mol |
| SMILES | C1=C(C=CC=C1C(OC1=C(C=C(C=C1)F)Br)=O)C(OCCC)=O |