| SpectraBase Compound ID | HFlum0lEZvU |
|---|---|
| InChI | InChI=1S/C18H13ClO4/c1-3-12(2)22-17(20)15-6-4-5-7-16(15)18(21)23-14-10-8-13(19)9-11-14/h1,4-12H,2H3 |
| InChIKey | JTWYOSUVMNGMFU-UHFFFAOYSA-N |
| Mol Weight | 328.75 g/mol |
| Molecular Formula | C18H13ClO4 |
| Exact Mass | 328.050237 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4SmbSq1020S |
|---|---|
| Name | Phthalic acid, but-3-yn-2-yl 4-chlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 328.050236595 u |
| Formula | C18H13ClO4 |
| InChI | InChI=1S/C18H13ClO4/c1-3-12(2)22-17(20)15-6-4-5-7-16(15)18(21)23-14-10-8-13(19)9-11-14/h1,4-12H,2H3 |
| InChIKey | JTWYOSUVMNGMFU-UHFFFAOYSA-N |
| Molecular Weight | 328.751 g/mol |
| SMILES | C1(=C(C=CC=C1)C(OC1=CC=C(C=C1)Cl)=O)C(OC(C#C)C)=O |