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Triclabendazole
CAS: 68786-66-3 | C14H9Cl3N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68786-66-3
Molecular Formula:
C14H9Cl3N2OS
Molecular Mass:
359.67 g/mol
Names and Synonyms:
Triclabendazole
1H-Benzimidazole, 6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-
1H-Benzimidazole, 5-chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)-
6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole
5-Chloro-6-(2,3-dichlorophenoxy)-2-methylthiobenzimidazole
CGA 89317
Triclabendazole
5-Chloro-6-(2′,3′-dichlorophenoxy)-2-(methylthio)benzimidazole
Fasinex
Egaten
Identifiers:
SMILES:
CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1
InChI:
InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
Key Properties
Melting Point
176-178 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.67 g/mol | CAS Common Chemistry |
| 359.665 g/mol | RDKit | |
| 357.9501169480001 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC(OC2=CC=3NC(=NC3C=C2Cl)SC)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=NQPDXQQQCQDHHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Triclabendazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| LogP | 6.037300000000001 | RDKit |
| Molar Refractivity | 89.42070000000001 | RDKit |
