3-Methyl-5-pyrazolone 3-Methyl-5-pyrazolone
Structural formula
| Business number | 02WR |
|---|---|
| Molecular formula | C4H6N2O |
| Molecular weight | 98.10 |
| label |
3-Methyl-2-pyrazolin-5-one, 5-Methyl-2,4-dihydro-pyrazol-3-one, 2,4-Dihydro-5-methyl-3H-pyrazol-3-one, 3-Methyl-2-pyrazolin-5-one |
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
