| SpectraBase Compound ID | 2f92uUoCMeA |
|---|---|
| InChI | InChI=1S/C12H13ClO3/c1-8(2)7-16-12(15)10-5-3-4-9(6-10)11(13)14/h3-6,8H,7H2,1-2H3 |
| InChIKey | QXDGBCIAHSFBAW-UHFFFAOYSA-N |
| Mol Weight | 240.69 g/mol |
| Molecular Formula | C12H13ClO3 |
| Exact Mass | 240.055322 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9Aow44xmWWg |
|---|---|
| Name | Isophthalic acid monochloride, isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 240.055321976 u |
| Formula | C12H13ClO3 |
| InChI | InChI=1S/C12H13ClO3/c1-8(2)7-16-12(15)10-5-3-4-9(6-10)11(13)14/h3-6,8H,7H2,1-2H3 |
| InChIKey | QXDGBCIAHSFBAW-UHFFFAOYSA-N |
| Molecular Weight | 240.686 g/mol |
| SMILES | CC(C)COC(C1=CC(=CC=C1)C(Cl)=O)=O |