Rofecoxib CAS162011-90-7

Details:

Density 1.3± 0.1g /cm3
Boiling point 577.6±50.0 °C at 760 mmHg
Melting point 207°C
Molecular formula C17H14O4S
Molecular weight: 314.356
Flash point 303.1±30.1 °C
Accurate mass 314.061279
PSA 68.82000
LogP is 1.34
Appearance properties grayish white (light yellow) crystalline powder
Vapor pressure 0.0±1.6 mmHg at 25°C
Refractive index 1.619
Storage condition Refrigerator
Water solubility: insoluble; Water solubility: 472 mg/l 25 °C; Slightly soluble: methanol; Very lightly soluble: acetone, ethanol
Molecular structure
1. Molar refractive index: 82.69

2, molar volume (cm3/mol) : 235.6

3. Isotropic specific volume (90.2K) : 631.8

4. Surface tension (dyne/cm) : 51.6

5. Polarization (10-24cm3) : 32.78

Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) :2.3

2. Number of hydrogen bond donors :0

3. Number of hydrogen bond receptors :4

4. Number of rotatable bonds :3

5. Number of tautomers: None

6. Topological molecular polar surface area 68.8

7. Number of heavy atoms :22

8. Surface charge :0

9. Complexity :556

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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