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Molecule
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
Identifiers
CAS Registry Number
38083-17-9
SMILES
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChI Key
OWEGWHBOCFMBLP-UHFFFAOYSA-N
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
Names and Synonyms
- Climbazole Synonym
- 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl- Synonym
- 1-(4-Chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanone Synonym
- 1-[(4-Chlorophenoxy)(tert-butylcarbonyl)methyl]imidazole Synonym
- BAY-e 6975 Synonym
- Baypival Synonym
- Climbazole Synonym
- Crinipan AD Synonym
- 1-(4-Chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethylbutan-2-one Synonym
- Diazolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.77 g/mol | CAS Common Chemistry |
| 292.766 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 |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.120000000000005 Ų | RDKit |
| 44.12 Ų | RDKit | |
| LogP | 3.729300000000002 | RDKit |
| 3.7293 | RDKit | |
| Molar Refractivity | 77.80600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 292.097855464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 292.77 g/mol. Edit any field — others recompute live.
