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Molecule
Butoconazole Nitrate
CAS: 64872-77-1 · C19H18Cl3N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64872-77-1
- Molecular Formula
- C19H18Cl3N3O3S
- Molecular Mass
- 474.80 g/mol
Identifiers
CAS Registry Number
64872-77-1
SMILES
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O
InChI Key
ZHPWRQIPPNZNML-UHFFFAOYSA-N
InChI
InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
Names and Synonyms
- Butoconazole Nitrate Synonym
- 1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, nitrate (1:1) Synonym
- 1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, (±)-, mononitrate Synonym
- 1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, mononitrate Synonym
- Butoconazole nitrate Synonym
- (±)-Butoconazole nitrate Synonym
- Gynomyk Synonym
- RS 35887 Synonym
- Femstat Synonym
- RS 35887-00-10-3 Synonym
- Butaconazole nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.80 g/mol | CAS Common Chemistry |
| 474.79700000000014 g/mol | RDKit | |
| 474.797 g/mol | RDKit | |
| 477.682 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C=C1)CCC(SC=2C(Cl)=CC=CC2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHPWRQIPPNZNML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | Butoconazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| 82.89 Ų | chempirical lib | |
| LogP | 6.289300000000003 | RDKit |
| 6.2893 | RDKit | |
| Molar Refractivity | 116.88790000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 473.0134454759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 474.80 g/mol. Edit any field — others recompute live.
