Back to Search
Oxibendazole
CAS: 20559-55-1 | C12H15N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20559-55-1
Molecular Formula:
C12H15N3O3
Molecular Mass:
249.27 g/mol
Names and Synonyms:
Oxibendazole
Carbamic acid, N-(6-propoxy-1H-benzimidazol-2-yl)-, methyl ester
2-Benzimidazolecarbamic acid, 5-propoxy-, methyl ester
Carbamic acid, (5-propoxy-1H-benzimidazol-2-yl)-, methyl ester
5-Propoxy-2-(carbomethoxyamino)benzimidazole
Methyl 5-propoxybenzimidazole-2-carbamate
Oxibendazole
Methyl (5-n-propoxy-2-benzimidazolyl)carbamate
Loditac
Anthelcide EQ
Identifiers:
SMILES:
CCCOc1ccc2nc(N=C(O)OC)[nH]c2c1
InChI:
InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
Key Properties
Melting Point
230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 249.27 g/mol | CAS Common Chemistry |
| 249.26999999999998 g/mol | RDKit | |
| 249.11134134 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=C(OCCC)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=RAOCRURYZCVHMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Oxibendazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.73000000000002 Ų | RDKit |
| LogP | 2.5435999999999996 | RDKit |
| Molar Refractivity | 68.61250000000003 | RDKit |
