Ethyl thiooxamate CAS16982-21-1

Details:

Density 1.2± 0.1g /cm3
Boiling point 199.2±23.0 °C at 760 mmHg
Melting point 62-65 °C(lit.)
Molecular formula C4H7NO2S
Molecular weight 133.169
Flash point 74.2±22.6 °C
Accurate mass 133.019745
PSA 84.41000
LogP 0.14
Appearance character yellow powder
Vapor pressure 0.3±0.4 mmHg at 25°C
Refractive index 1.534
Storage condition Freezer (-20°C)
Water soluble: methanol
Molecular structure
1. Molar refractive index: 33.17

2. Molar volume (m3/mol) : 106.7

3. Isocapacitive (90.2K) : 291.6

4. Surface tension (3.0 dyne/cm) : 55.7

5. Polarizability (0.5 10-24cm 3) : 13.15

Computational chemistry
1. Reference value of hydrophobic parameter calculation (XlogP) : -0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond receptors: 2

4. Number of rotatable bonds: 3

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA) : 52.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 113

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: 0

14. Number of uncertain chemical bond structure centers: 0

15. Number of covalent bond units: 1

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