| SpectraBase Spectrum ID |
E5hibYohWfi |
| Name |
Isophthalic acid, 2-chloroethyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
256.050236595 u |
| Formula |
C12H13ClO4 |
| InChI |
InChI=1S/C12H13ClO4/c1-2-16-11(14)9-4-3-5-10(8-9)12(15)17-7-6-13/h3-5,8H,2,6-7H2,1H3 |
| InChIKey |
JOCXGHTXBALZLR-UHFFFAOYSA-N |
| Molecular Weight |
256.685 g/mol |
| SMILES |
C1(=CC(=CC=C1)C(OCCCl)=O)C(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.855816 |
