phenylbutazone

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:50-33-9

mdl number:mfcd00005500

einecs number:200-029-0

rtecs number:uq8225000

brn number:290080

pubchem number:24277729

physical property data

1. properties: white or off-white crystalline powder. odorless, slightly bitter taste

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air=1) : undetermined

4. melting point (ºc): 104-107 °c

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 5.2 kpa): not determined

7. refractive index: not determined

8. flash point (ºc): not determined

9. specific rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa, 25 ºc): undetermined

12. saturated vapor pressure (kpa, 60 ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. log value of oil-water (octanol/water) partition coefficient: undetermined

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17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined

19. dissolution properties: easily soluble in acetone, chloroform or benzene, soluble in ethanol or ether, almost insoluble in water (<0.1 g/100 ml at 23.5 ºc), soluble in sodium hydroxide solution

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 88.7

2. molar volume (cm³/mol): 262.7

3. isotonic specific volume (90.2k ): 689.4

4. surface tension (dyne/cm): 47.3

5. polarizability (10-24cm3): 35.16

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 5

5. number of tautomers: 2

6. topological molecule polar surface area 40.6

7. number of heavy atoms: 23

8. surface charge: 0

9. complexity: 389

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product should be sealed and stored in a dry place away from light.

synthesis method

none

purpose

organic synthesis. medicine.

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