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Molecule
Penconazole
CAS: 66246-88-6 · C13H15Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66246-88-6
- Molecular Formula
- C13H15Cl2N3
- Molecular Mass
- 284.19 g/mol
Identifiers
CAS Registry Number
66246-88-6
SMILES
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChI Key
WKBPZYKAUNRMKP-UHFFFAOYSA-N
InChI
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
Names and Synonyms
- Penconazole Synonym
- 1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)pentyl]- Synonym
- 1-[2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole Synonym
- CGA 71818 Synonym
- Penconazole Synonym
- Topaze Synonym
- Topas Synonym
- Ofir Synonym
- Pine gel Synonym
- Regal gel Synonym
- (±)-Penconazole Synonym
- Omnex Synonym
- Omnex WP 10 Synonym
- Topas (fungicide) Synonym
- Erluejunzuo Synonym
- Pentos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.19 g/mol | CAS Common Chemistry |
| 285.192 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(CN2N=CN=C2)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKBPZYKAUNRMKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58.5 °C | CAS Common Chemistry |
| Name | Penconazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| LogP | 4.168800000000003 | RDKit |
| 4.1688 | RDKit | |
| Molar Refractivity | 74.13300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 283.06430284000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 284.19 g/mol. Edit any field — others recompute live.
