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