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Butoconazole
CAS: 64872-76-0 | C19H17Cl3N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64872-76-0
Molecular Formula:
C19H17Cl3N2S
Molecular Mass:
411.78 g/mol
Names and Synonyms:
Butoconazole
1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-
1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, (±)-
1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole
Butoconazole
Butaconazole
1-[2-(2,6-Dichlorophenylthio)-4-(4-chlorophenyl)-n-butyl]imidazole
Identifiers:
SMILES:
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChI:
InChI=1S/C19H17Cl3N2S/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/h1-5,7-8,10-11,13,16H,6,9,12H2
Key Properties
Melting Point
68-70.5 °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 | 411.78 g/mol | CAS Common Chemistry |
| 411.7850000000001 g/mol | RDKit | |
| 410.017802584 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCC(SC=2C(Cl)=CC=CC2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl3N2S/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/h1-5,7-8,10-11,13,16H,6,9,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70.5 °C | CAS Common Chemistry |
| Name | Butoconazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 6.637000000000003 | RDKit |
| Molar Refractivity | 108.107 | RDKit |
