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Difenoconazole
CAS: 119446-68-3 | C19H17Cl2N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119446-68-3
Molecular Formula:
C19H17Cl2N3O3
Molecular Mass:
406.27 g/mol
Names and Synonyms:
Difenoconazole
1H-1,2,4-Triazole, 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-
1-[[2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
CGA 169374
Difenoconazole
Dragon
Score
Dividend
Dividend (fungicide)
Score EC 250
Plover
Difenconazole
Score 10WG
Bardos Neu
Sico
BaiJunTong
Identifiers:
SMILES:
CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
InChI:
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
Key Properties
Melting Point
76 °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 | 406.27 g/mol | CAS Common Chemistry |
| 406.2690000000001 g/mol | RDKit | |
| 405.064696764 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C3(OCC(O3)C)CN4N=CN=C4)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQYJATMQXGBDHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | Difenoconazole | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 58.400000000000006 Ų | RDKit |
| LogP | 4.665500000000003 | RDKit |
| Molar Refractivity | 101.17700000000004 | RDKit |
