Phenylbutazone 4-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.