Back to Search
Molecule
Isoconazole
CAS: 27523-40-6 · C18H14Cl4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27523-40-6
- Molecular Formula
- C18H14Cl4N2O
- Molecular Mass
- 416.13 g/mol
Identifiers
CAS Registry Number
27523-40-6
SMILES
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChI Key
MPIPASJGOJYODL-UHFFFAOYSA-N
InChI
InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
Names and Synonyms
- Isoconazole Common Name
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]- Synonym
- Imidazole, 1-[2,4-dichloro-β-[(2,6-dichlorobenzyl)oxy]phenethyl]- Synonym
- 1-[2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole Synonym
- Isoconazole Synonym
- (±)-Isconazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.13 g/mol | CAS Common Chemistry |
| 416.1350000000001 g/mol | RDKit | |
| 416.135 g/mol | RDKit | |
| 417.131 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(OCC=2C(Cl)=CC=CC2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MPIPASJGOJYODL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoconazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 6.454800000000002 | RDKit |
| 6.4548 | RDKit | |
| Molar Refractivity | 102.68100000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 413.98602378799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 416.13 g/mol. Edit any field — others recompute live.
