2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile CASC13H14N2O3

Details:

Density 1.1± 0.1g /cm3

Boiling point 324.1±25.0 °C at 760 mmHg

Melting point 85-88 °C(lit.)

Molecular formula C13H14N2O3

Molecular weight 246.262

Flash point 149.8±23.2 °C

Accurate mass 246.100449

PSA 71.68000

LogP is 3.38

Appearance properties white to light yellow solid

Vapor pressure 0.0±0.7 mmHg at 25°C

Refractive index 1.513

Storage conditions 2-8 ℃ under the protection of dry gas, stored in a closed container in a dry, cool place

stability

Avoid contact with water, oxides and acids

 

Water is insoluble

Molecular structure

1. Molar refractive index: 68.48

 

2, molar volume (m3/mol) : 227.9

 

3. Isotropic volume (90.2K) : 564.7

 

4. Surface tension (dyne/cm) : 37.6

 

5. Polarization (10-24cm3) : 27.14

 

Computational chemistry

1. Reference value of hydrophobic parameter calculation (XlogP) : 3.3

 

2. Number of hydrogen bond donors: 0

 

3. Number of hydrogen bond receptors: 5

 

4. Number of rotatable bonds: 5

 

5. Number of tautomers:

 

6. Topological molecular polar surface area (TPSA) : 71.7

 

7. Number of heavy atoms: 18

 

8. Surface charge: 0

 

9. Complexity: 367

 

10. Number of isotope atoms: 0

 

11. Determine the number of atomic constitutive centers: 0

 

12. Number of uncertain atomic constitutive centers: 0

 

13. Determine the number of chemical bond structure centers: 1

 

14. Number of uncertain chemical bond structure centers: 0

 

15. Number of covalent bond units: 1

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