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Molecule
Bifonazole
CAS: 60628-96-8 · C22H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60628-96-8
- Molecular Formula
- C22H18N2
- Molecular Mass
- 310.40 g/mol
Identifiers
CAS Registry Number
60628-96-8
SMILES
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
InChI Key
OCAPBUJLXMYKEJ-UHFFFAOYSA-N
InChI
InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
Names and Synonyms
- Bifonazole Common Name
- 1H-Imidazole, 1-([1,1′-biphenyl]-4-ylphenylmethyl)- Synonym
- 1-([1,1′-Biphenyl]-4-ylphenylmethyl)-1H-imidazole Synonym
- Trifonazole Synonym
- Bifonazole Synonym
- BAY-h 4502 Synonym
- Mycospor Synonym
- Bifazol Synonym
- (±)-Bifonazole Synonym
- Mycosporan Synonym
- Amycor Synonym
- Bedriol Synonym
- Azolmen Synonym
- A-One-L Synonym
- Bicutrin Synonym
- bifosin Synonym
- Agispor Synonym
- 1-[Phenyl(4-phenylphenyl)methyl]-1H-imidazole Synonym
- 1-[Phenyl-(4-phenylphenyl)methyl]imidazole Synonym
- 1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.40 g/mol | CAS Common Chemistry |
| 310.40000000000003 g/mol | RDKit | |
| 310.4 g/mol | RDKit | |
| 311.408 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN(C1)C(C=2C=CC=CC2)C=3C=CC(=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H | CAS Common Chemistry |
| InChI Key | InChIKey=OCAPBUJLXMYKEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | Bifonazole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 5.187800000000005 | RDKit |
| 5.1878 | RDKit | |
| Molar Refractivity | 97.78800000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| Exact Mass | 310.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 310.40 g/mol. Edit any field — others recompute live.
