| SpectraBase Spectrum ID |
FLPXu1q54wT |
| Name |
Isophthalic acid, 4-chloro-2-methylphenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.065886659 u |
| Formula |
C17H15ClO4 |
| InChI |
InChI=1S/C17H15ClO4/c1-3-21-16(19)12-5-4-6-13(10-12)17(20)22-15-8-7-14(18)9-11(15)2/h4-10H,3H2,1-2H3 |
| InChIKey |
HQNVRKYWKQHTIP-UHFFFAOYSA-N |
| Molecular Weight |
318.756 g/mol |
| SMILES |
C1(=CC(=CC=C1)C(OC=1C(C)=CC(=CC1)Cl)=O)C(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.913451 |
