| SpectraBase Compound ID | DWTXhf8zjN2 |
|---|---|
| InChI | InChI=1S/C16H13BrO4/c1-2-20-15(18)11-3-5-12(6-4-11)16(19)21-14-9-7-13(17)8-10-14/h3-10H,2H2,1H3 |
| InChIKey | PEOAKMWZZJNNOJ-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 | BZW44LiPjxy |
|---|---|
| Name | Terephthalic 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)11-3-5-12(6-4-11)16(19)21-14-9-7-13(17)8-10-14/h3-10H,2H2,1H3 |
| InChIKey | PEOAKMWZZJNNOJ-UHFFFAOYSA-N |
| Molecular Weight | 349.180 g/mol |
| SMILES | C1=C(C=CC(=C1)C(OC1=CC=C(C=C1)Br)=O)C(OCC)=O |