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Econazole Nitrate
CAS: 68797-31-9 | C18H16Cl3N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68797-31-9
Molecular Formula:
C18H16Cl3N3O4
Molecular Mass:
444.70 g/mol
Names and Synonyms:
Econazole Nitrate
1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (1:1)
SQ 13050
Micogin
Imidazole, 1-[2,4-dichloro-β-[(p-chlorobenzyl)oxy]phenethyl]-, mononitrate
1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, mononitrate
1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, (±)-, mononitrate
Econazole nitrate
R 14827
1-[2-(4-Chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole nitrate
Pevaryl
(±)-Econazole nitrate
Spectazole
Pargin
Epi-Pevaryl
Ifenec
Ecostatin
Gyno-Pevaril
Palavale
Micofugal
NSC 243115
Gynoryl
Identifiers:
SMILES:
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChI:
InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
Key Properties
Melting Point
162 °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 | 444.70 g/mol | CAS Common Chemistry |
| 444.7020000000001 g/mol | RDKit | |
| 443.0206390319999 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=DDXORDQKGIZAME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Econazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.42 Ų | RDKit |
| LogP | 5.453700000000003 | RDKit |
| Molar Refractivity | 106.45190000000004 | RDKit |
