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Benzethonium chloride phemerol Chloride benzetonium chloride
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Density 0.998 g/mL at 20 °C
Melting point 162-164 °C(lit.)
Molecular formula C27H42ClNO2
Molecular weight 448.081
Accurate mass 447.290405
The PSA is 18.46000
LogP 6.87440
Appearance properties white crystalline powder
Storage condition
Two, storage:
Seal and store in a dry place away from light.
stability
First, basic properties
Colorless hexagonal flake crystals. The taste is bitter. Sensitive to light and air. Easily soluble in water, forming foam liquid, soluble in ethanol, acetone and chloroform. The pH of its 1% aqueous solution is 4.8 ~ 5.5. Micromelt at 120℃. Melting point 164 ~ 166℃. It's irritating.
Water solubility 1-5 g/100 mL at 18 ºC
Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) : None
2. Number of hydrogen bond donors :0
3. Number of hydrogen bond receptors :3
4. Number of rotatable bonds :12
5. Number of tautomers: None
6. Topological molecular polar surface area 18.5
7. Number of heavy atoms :31
8. Surface charge :0
9. Complexity :466
10. Number of isotope atoms :0
11. Determine the number of primary constitutive centers :0
12. Number of indeterminate atomic orthotropic centers :0
13. Determine the number of chemical bond constitutive centers :0
14. Number of uncertain bond constitutive centers :0
15. Number of covalent bond units :2
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