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Penconazole
CAS: 66246-88-6 | C13H15Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66246-88-6
Molecular Formula:
C13H15Cl2N3
Molecular Mass:
284.19 g/mol
Names and Synonyms:
Penconazole
1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)pentyl]-
1-[2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole
CGA 71818
Penconazole
Topaze
Topas
Ofir
Pine gel
Regal gel
(±)-Penconazole
Omnex
Omnex WP 10
Topas (fungicide)
Erluejunzuo
Pentos
Identifiers:
SMILES:
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl
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
Key Properties
Melting Point
58.5 °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 | 284.19 g/mol | CAS Common Chemistry |
| 283.06430284000004 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 74.13300000000004 | RDKit |
