3-Acetylphenylboronic acid CAS204841-19-0

Details:

Density 1.2± 0.1g /cm3
Boiling point 364.0±44.0 °C at 760 mmHg
Melting point 204-208 °C(lit.)
Molecular formula C8H9BO3
Molecular weight 163.966
Flash point 173.9±28.4 °C
Accurate mass 164.064468
PSA 57.53000
LogP 1.04
Appearance White to light yellow crystalline powder
Vapor pressure 0.0±0.9 mmHg at 25°C
Refractive index 1.536
Storage condition
2 ~ 8 ℃

Water soluble: insoluble; Soluble in: methanol
Molecular structure
1, molar refractive index: 42.65

2, molar volume (cm3/mol) : 136.8

3. Isotropic specific volume (90.2K) : 355.2

4, surface tension (dyne/cm) : 45.3

5. Polarizability (10-24cm3) : 16.91

Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) : None

2. Number of hydrogen bond donors :2

3. Number of hydrogen bond receptors :3

4. Number of rotatable bonds :2

5. Number of tautomers :2

6. Topological molecular polar surface area 57.5

7. Number of heavy atoms :12

8. Surface charge :0

9. Complexity :170

10. Number of isotope atoms :0

11. Determine the number of protonic centers :0

12. Number of uncertain atomic stereocentes :0

13. Determine the number of chemical bond structure centers :0

14. Number of uncertain chemical bond stereocenter :0

15. Number of covalent bond units :1

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