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Molecule
Croconazole Hydrochloride
CAS: 77174-66-4 · C18H16Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77174-66-4
- Molecular Formula
- C18H16Cl2N2O
- Molecular Mass
- 347.24 g/mol
Identifiers
CAS Registry Number
77174-66-4
SMILES
C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1.Cl
InChI Key
LWJUIYYIILPRRI-UHFFFAOYSA-N
InChI
InChI=1S/C18H15ClN2O.ClH/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15;/h2-11,13H,1,12H2;1H
Names and Synonyms
- Croconazole Hydrochloride Synonym
- 1H-Imidazole, 1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-, hydrochloride (1:1) Synonym
- 1H-Imidazole, 1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-, monohydrochloride Synonym
- 710674S Synonym
- Croconazole hydrochloride Synonym
- Croconazole monohydrochloride Synonym
- Pilzcin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.24 g/mol | CAS Common Chemistry |
| 347.24499999999995 g/mol | RDKit | |
| 347.245 g/mol | RDKit | |
| 348.247 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=CC(=C1)COC=2C=CC=CC2C(=C)N3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15ClN2O.ClH/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15;/h2-11,13H,1,12H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LWJUIYYIILPRRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148.5-150 °C | CAS Common Chemistry |
| Name | Croconazole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 5.056300000000003 | RDKit |
| 5.0563 | RDKit | |
| Molar Refractivity | 96.13300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| Exact Mass | 346.063968492 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 = 347.24 g/mol. Edit any field — others recompute live.
