Back to Search
Molecule
Isoconazole Nitrate
CAS: 24168-96-5 · C18H15Cl4N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24168-96-5
- Molecular Formula
- C18H15Cl4N3O4
- Molecular Mass
- 479.15 g/mol
Identifiers
CAS Registry Number
24168-96-5
SMILES
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O
InChI Key
NNGQLSIGRSTLLU-UHFFFAOYSA-N
InChI
InChI=1S/C18H14Cl4N2O.HNO3/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;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
Names and Synonyms
- Isoconazole Nitrate Synonym
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-, nitrate (1:1) Synonym
- Imidazole, 1-[2,4-dichloro-β-[(2,6-dichlorobenzyl)oxy]phenethyl]-, mononitrate Synonym
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-, mononitrate Synonym
- Isoconazole nitrate Synonym
- Adestan G 100 Synonym
- Gyno-Travogen Synonym
- Fazol Synonym
- Travogen Synonym
- R 15454 Synonym
- Travogyn Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.15 g/mol | CAS Common Chemistry |
| 479.14700000000016 g/mol | RDKit | |
| 479.147 g/mol | RDKit | |
| 480.143 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C(Cl)=C1)C(OCC=2C(Cl)=CC=CC2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H14Cl4N2O.HNO3/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;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=NNGQLSIGRSTLLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | Isoconazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.42 Ų | RDKit |
| 92.12 Ų | chempirical lib | |
| LogP | 6.107100000000003 | RDKit |
| 6.1071 | RDKit | |
| Molar Refractivity | 111.46190000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 476.98166667999993 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 = 479.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H15Cl4N3O4.
