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Molecule
Parbendazole
CAS: 14255-87-9 · C13H17N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14255-87-9
- Molecular Formula
- C13H17N3O2
- Molecular Mass
- 247.30 g/mol
Identifiers
CAS Registry Number
14255-87-9
SMILES
CCCCc1ccc2nc(N=C(O)OC)[nH]c2c1
InChI Key
YRWLZFXJFBZBEY-UHFFFAOYSA-N
InChI
InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
Names and Synonyms
- Parbendazole Common Name
- Carbamic acid, N-(6-butyl-1H-benzimidazol-2-yl)-, methyl ester Synonym
- 2-Benzimidazolecarbamic acid, 5-butyl-, methyl ester Synonym
- Carbamic acid, (5-butyl-1H-benzimidazol-2-yl)-, methyl ester Synonym
- Methyl 5(6)-butyl-2-benzimidazolecarbamate Synonym
- Parbendazole Synonym
- 5-Butyl-2-(carbomethoxyamino)benzimidazole Synonym
- SKF 29044 Synonym
- Methyl 5-butylbenzimidazole-2-carbamate Synonym
- Helmatac Synonym
- Methyl (5-butyl-1H-benzimidazol-2-yl)carbamate Synonym
- Helatac Synonym
- PBZ (fungicide) Synonym
- PBZ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.30 g/mol | CAS Common Chemistry |
| 247.298 g/mol | RDKit | |
| 248.306 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=C(C=CC2N1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YRWLZFXJFBZBEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C (decomp) | CAS Common Chemistry |
| Name | Parbendazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| 66.18 Ų | chempirical lib | |
| LogP | 3.0974000000000004 | RDKit |
| 3.0974 | RDKit | |
| Molar Refractivity | 71.43850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| Exact Mass | 247.132076784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 247.30 g/mol. Edit any field — others recompute live.
