3-Methyl-5-pyrazolone 3-Methyl-5-pyrazolone

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:108-26-9

MDL number:MFCD00020699

EINECS number:203-565-3

RTECS number:UQ9451500

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 25℃): Undetermined

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): 220-224

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, kPa): Not determined

7. Refractive index (_D²⁰): Not determined

8. Flash Point (ºC): Undetermined

9. Specific rotation (ºC): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturation vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol ): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V ): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: rat LDLo: 600mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 25.20

2. Molar volume (cm³/mol): 73.7

3. Isotonic specific volume (90.2K ): 191.6

4. Surface tension (dyne/cm): 45.6

5. Polarizability (10-24cm3): 9.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

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4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecule polar surface area 41.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 128

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. Uncertain Chemistry�Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None