| SpectraBase Spectrum ID |
4XUiRyNfJTW |
| Name |
Benzoic acid, 3-chloro-4-[[3-chloro-6-hydroxy-2-methyl-4-(phenylmethoxy)benzoyl]oxy]-2,6-dihydroxy-, phenylmethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
568.069173060 u |
| Formula |
C29H22Cl2O8 |
| InChI |
InChI=1S/C29H22Cl2O8/c1-16-23(19(32)12-21(25(16)30)37-14-17-8-4-2-5-9-17)29(36)39-22-13-20(33)24(27(34)26(22)31)28(35)38-15-18-10-6-3-7-11-18/h2-13,32-34H,14-15H2,1H3 |
| InChIKey |
KCMXSRBFOUFQPR-UHFFFAOYSA-N |
| Molecular Weight |
569.393 g/mol |
| SMILES |
C=1(C(OC=2C(=C(O)C(=C(C2)O)C(OCC=2C=CC=CC2)=O)Cl)=O)C(=C(Cl)C(=CC1O)OCC=1C=CC=CC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.817592 |
![Benzoic acid, 3-chloro-4-[[3-chloro-6-hydroxy-2-methyl-4-(phenylmethoxy)benzoyl]oxy]-2,6-dihydroxy-, phenylmethyl ester](/api/spectrum/4XUiRyNfJTW/structure.png?h=300&w=458 "Benzoic acid, 3-chloro-4-[[3-chloro-6-hydroxy-2-methyl-4-(phenylmethoxy)benzoyl]oxy]-2,6-dihydroxy-, phenylmethyl ester")
