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Physicochemical properties of (S) -4-benzyl-2-oxazolidinone

The density was 1.2± 0.1g /cm3

Boiling point 398.8±9.0 °C at 760 mmHg

The melting point is 87-90 ºC

Its molecular formula is C10H11NO2

Its molecular weight was 177.200

The flash point was 195.0±18.7 °C

Exact mass 177.078979

PSA was 38.33000

LogP 1.80

Appearance: Off-white powder

The vapor pressure was 0.0±0.9 mmHg at 25°C

The refractive index was 1.552

Storage conditions

0-6°C refrigerated, airtight, dry, inert gas environment

 

stability

According to the provisions of use and storage will not decompose, avoid oxides, moisture

 

Water solubility Soluble in: methanol

Molecular structure

1. Molar refractive index: 48.08

 

2, molar volume (m3/mol) : 150.5

 

3, isotonic specific volume (90.2K) : 386.1

 

4. Surface tension (dyne/cm) : 43.2

 

5, polarizability (10-24cm3) : 19.06

 

Computational chemistry

1. Reference value of hydrophobic parameters (XlogP) :1.7

 

2. Number of hydrogen bond donors :1

 

3. Number of hydrogen bond acceptors :2

 

4. Number of rotatable chemical bonds :2

 

5. Number of tautomers :2

 

6. Polar surface area of topological molecules 38.3

 

7. Number of heavy atoms :13

 

8. Surface charge :0

 

9. Complexity :187

 

10. Number of isotope atoms :0

 

11. Determine the number of atomic structuring centers :1

 

12. The number of uncertain atomic construction centers :0

 

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

 

14. The number of uncertain chemical bond formation centers :0

 

15. Number of covalent bond units :1

 

More

1. Character: beige crystal

 

2. Density (g/mL25 ºC) : not determined

 

3. Relative vapor density (g/mL, air =1) : Not determined

 

4. Melting point (ºC) : 86-88

 

5. Boiling point (ºC, normal pressure) : not determined

 

6. Boiling point (ºC0.35mmHg) : not determined

 

7. Refractive index: -14.5 (C=5, MeOH)

 

8. Flash point (ºC) : Not determined

 

9. Specific rotation (º) : -62 (C=1, CHCl3)

 

10. Spontaneous ignition point or ignition temperature (ºC) : not determined

 

11. Vapor pressure (kPa,) : not determined

 

12. Saturated vapor pressure (kPa,60ºC) : not determined

 

13. Heat of combustion (KJ/mol) : not determined

 

14. Critical temperature (ºC) : not determined

 

15. Critical pressure (KPa) : not determined

 

16. Log value of oil-water (n-octanol/water) partition coefficient: not determined

 

17. Upper limit of explosion (%,V/V) : not determined

 

18. Lower explosion limit (%,V/V) : not determined

 

19. Solubility: cannot be dissolved in water