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Molecule
Diniconazole
CAS: 83657-24-3 · C15H17Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83657-24-3
- Molecular Formula
- C15H17Cl2N3O
- Molecular Mass
- 326.23 g/mol
Identifiers
CAS Registry Number
83657-24-3
SMILES
CC(C)(C)C(O)/C(=Cc1ccc(Cl)cc1Cl)n1cncn1
InChI Key
FBOUIAKEJMZPQG-AWNIVKPZNA-N
InChI
InChI=1/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
Names and Synonyms
- Diniconazole Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(2,4-dichlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (βE)- Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(2,4-dichlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (E)-(±)- Synonym
- (βE)-β-[(2,4-Dichlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol Synonym
- Diniconazole Synonym
- S 3308-10 Synonym
- Sumi 8 Synonym
- XE 779 Synonym
- Nb 2 Synonym
- S 3308 Synonym
- S 3308L Synonym
- Spotless Synonym
- Nb 2 (pesticide) Synonym
- Sumi Synonym
- Mixor Synonym
- Sumi 8-12.5WP Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(2,4-dichlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (E)- Synonym
- (E)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol Synonym
- Sumi 8-020FS Synonym
- Rac-diniconazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.23 g/mol | CAS Common Chemistry |
| 326.22700000000003 g/mol | RDKit | |
| 326.227 g/mol | RDKit | |
| 327.229 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C(N2N=CN=C2)C(O)C(C)(C)C)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=FBOUIAKEJMZPQG-AWNIVKPZNA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | Diniconazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 3.990000000000003 | RDKit |
| 3.99 | RDKit | |
| Molar Refractivity | 86.11280000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 325.07486752400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 326.23 g/mol. Edit any field — others recompute live.
