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Molecule
Oxiconazole
CAS: 64211-45-6 · C18H13Cl4N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64211-45-6
- Molecular Formula
- C18H13Cl4N3O
- Molecular Mass
- 429.13 g/mol
Identifiers
CAS Registry Number
64211-45-6
SMILES
Clc1ccc(CO/N=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChI Key
QRJJEGAJXVEBNE-HKOYGPOVSA-N
InChI
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+
Names and Synonyms
- Oxiconazole Common Name
- Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-[(2,4-dichlorophenyl)methyl]oxime, (1Z)- Synonym
- Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-[(2,4-dichlorophenyl)methyl]oxime, (Z)- Synonym
- Oxiconazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.13 g/mol | CAS Common Chemistry |
| 429.1340000000001 g/mol | RDKit | |
| 429.134 g/mol | RDKit | |
| 430.13 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(=NOCC2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ | CAS Common Chemistry |
| InChI Key | InChIKey=QRJJEGAJXVEBNE-HKOYGPOVSA-N | CAS Common Chemistry |
| Name | Oxiconazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.41 Ų | RDKit |
| LogP | 6.117800000000003 | RDKit |
| 6.1178 | RDKit | |
| Molar Refractivity | 106.477 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 426.981272756 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 |
|---|
200 ppm
180
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40
20
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.
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MW = 429.13 g/mol. Edit any field — others recompute live.
