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Molecule
Miconazole Nitrate
CAS: 22832-87-7 · C18H15Cl4N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22832-87-7
- Molecular Formula
- C18H15Cl4N3O4
- Molecular Mass
- 479.15 g/mol
Identifiers
CAS Registry Number
22832-87-7
SMILES
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
InChI Key
MCCACAIVAXEFAL-UHFFFAOYSA-N
InChI
InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
Names and Synonyms
- Miconazole Nitrate Common Name
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-, nitrate (1:1) Synonym
- Imidazole, 1-[2,4-dichloro-β-[(2,4-dichlorobenzyl)oxy]phenethyl]-, mononitrate Synonym
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-, mononitrate Synonym
- [2,4-Dichloro-β-(2,4-dichlorobenzyloxy)phenethyl]imidazole nitrate Synonym
- Miconazole nitrate Synonym
- R 14889 Synonym
- Daktarin talc Synonym
- Daktarin Synonym
- Monistat Synonym
- (±)-Miconazole nitrate Synonym
- Monistat-Derm Synonym
- Micatin Synonym
- Epi-Monistat Synonym
- Vodol Synonym
- Zeasorb AF Synonym
- Lotrimin AF Powder Aerosol Synonym
- Gyno-Daktarin Synonym
- Andergin Synonym
- Gyno-Monistat Synonym
- Ecobi Synonym
- Prilagin Synonym
- Lotrimin AF Powder Synonym
- Daktar Synonym
- Brentan Synonym
- Conoderm Synonym
- Conofite Synonym
- Aflorix Synonym
- Miconal Synonym
- Lotrimin AF Spray Liquid Synonym
- Micotef Synonym
- Fungiderm Synonym
- Deralbine Synonym
- Loptrimin AF Jock-Itch Powder Aerosol Synonym
- Antifungal Cream Synonym
- Fungisdin Synonym
- Dermonistat Synonym
- Florid Synonym
- Monistat Cream and Suppositories Synonym
- Hi-Pick Synonym
- NSC 169434 Synonym
- Zimycan Synonym
- Priconazole Synonym
- Miconaz Synonym
- Dactrine Synonym
- Albistat 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)COC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MCCACAIVAXEFAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170.5 °C | CAS Common Chemistry |
| Name | Miconazole 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 479.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H15Cl4N3O4.
