3-Tolylboronic acid CAS17933-03-8

Details:

Density 1.1± 0.1g /cm3

Boiling point 275.2±33.0 °C at 760 mmHg

Melting point 160-162 °C(lit.)

The molecular formula

Molecular weight 135.956

Flash point 120.2±25.4 °C

Accurate mass 136.069565

PSA 40.46000

LogP 2.05

Appearance Properties white-off-white solid

Vapor pressure 0.0±0.6 mmHg at 25°C

Refractive index 1.528

Storage condition

Room temperature closed light, ventilated and dry

 

stability

Stable at normal temperature and pressure

 

Materials to avoid: oxides

Water solubility: slightly soluble; Soluble in: methanol

Molecular structure

1. Molar refractive index: 37.91

 

2, molar volume (m3/mol) : 123.1

 

3, equal volume (90.2K) : 309.9

 

4. Surface tension (dyne/cm) : 40.1

 

5. Polarization (10-24cm3) : 15.02

 

Computational chemistry

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

 

2. Number of hydrogen bond donors :2

 

3. Number of hydrogen bond receptors :2

 

4. Number of rotatable bonds :1

 

5. Number of tautomers: None

 

6. Topological molecular polar surface area 40.5

 

7. Number of heavy atoms :10

 

8. Surface charge :0

 

9. Complexity :106

 

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 :1

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