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Climbazole
CAS: 38083-17-9 | C15H17ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38083-17-9
Molecular Formula:
C15H17ClN2O2
Molecular Mass:
292.77 g/mol
Names and Synonyms:
Climbazole
2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-
1-(4-Chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanone
1-[(4-Chlorophenoxy)(tert-butylcarbonyl)methyl]imidazole
BAY-e 6975
Baypival
Climbazole
Crinipan AD
1-(4-Chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethylbutan-2-one
Diazolone
Identifiers:
SMILES:
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChI:
InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
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 | 292.77 g/mol | CAS Common Chemistry |
| 292.766 g/mol | RDKit | |
| 292.097855464 g/mol | RDKit | |
| 293.771 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C(OC1=CC=C(Cl)C=C1)N2C=NC=C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWEGWHBOCFMBLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Climbazole | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| 5 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.120000000000005 Ų | RDKit |
| 44.12 Ų | RDKit | |
| 50.66 Ų | chempirical lib | |
| LogP | 3.729300000000002 | RDKit |
| 3.7293 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 77.80600000000004 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.4 | chempirical lib |
