| SpectraBase Compound ID | 1Q8auLSz7GE |
|---|---|
| InChI | InChI=1S/C16H13BrO4/c1-2-20-15(18)11-4-3-5-12(10-11)16(19)21-14-8-6-13(17)7-9-14/h3-10H,2H2,1H3 |
| InChIKey | HNCYHYNDUHJADC-UHFFFAOYSA-N |
| Mol Weight | 349.18 g/mol |
| Molecular Formula | C16H13BrO4 |
| Exact Mass | 347.999722 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CVQN2z2kFtC |
|---|---|
| Name | Isophthalic acid, 4-bromophenyl ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 347.999721895 u |
| Formula | C16H13BrO4 |
| InChI | InChI=1S/C16H13BrO4/c1-2-20-15(18)11-4-3-5-12(10-11)16(19)21-14-8-6-13(17)7-9-14/h3-10H,2H2,1H3 |
| InChIKey | HNCYHYNDUHJADC-UHFFFAOYSA-N |
| Molecular Weight | 349.180 g/mol |
| SMILES | C1(=CC=C(C=C1)OC(C=1C=C(C(OCC)=O)C=CC1)=O)Br |