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
p>
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
