HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-(4-Chlorophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
1-(4-chlorophenyl)-2-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)ethanone
Identifiers & Physical Properties
| CAS No. | 31924-43-3 |
|---|---|
| Molecular formula | C16H12ClNOS |
| Average molar mass | 301.8 g/mol |
| SMILES | CN1C(=CC(=O)c2ccc(Cl)cc2)Sc2ccccc21 |
| InChIKey | YQKVHOFMQZBZCQ-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 4.5 |
|---|---|
| Topological polar surface area | 45.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 403 |
| Boiling point | 413.233±45.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.387±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | -1.751±0.20(predicted) |