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Fenbendazole
CAS: 43210-67-9 | C15H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43210-67-9
Molecular Formula:
C15H13N3O2S
Molecular Mass:
299.36 g/mol
Names and Synonyms:
Fenbendazole
Carbamic acid, N-[6-(phenylthio)-1H-benzimidazol-2-yl]-, methyl ester
Carbamic acid, [5-(phenylthio)-1H-benzimidazol-2-yl]-, methyl ester
Fenbendazol
Fenbendazole
Methyl 5-(phenylthio)-2-benzimidazolecarbamate
HOE 881
2-(Methoxycarbonylamino)-5-(phenylthio)benzimidazole
Panacur
Methyl [5-(phenylthio)-1H-benzimidazol-2-yl]carbamate
Fenbion
Safe-Guard
Febendazole
Axilur
Vigisol
(5-Phenylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester
Panacur AquaSol
Identifiers:
SMILES:
COC(O)=Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChI:
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
Key Properties
Melting Point
233 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 299.36 g/mol | CAS Common Chemistry |
| 299.355 g/mol | RDKit | |
| 299.0728476560001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(SC=3C=CC=CC3)=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=HDDSHPAODJUKPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C (decomp) | CAS Common Chemistry |
| Name | Fenbendazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| LogP | 3.9060000000000015 | RDKit |
| Molar Refractivity | 83.39150000000004 | RDKit |
