3,5-dimethylpyrazole 3,5-dimethylpyrazole
structural formula
| business number | 01er |
|---|---|
| molecular formula | c5h8n2 |
| molecular weight | 96.13 |
| label |
none |
numbering system
cas number:67-51-6
mdl number:mfcd00005243
einecs number:200-657-5
rtecs number:uq6477600
brn number:106325
pubchem number:24865998
physical property data
1. character: white crystal .
2. density (g/ml,25/4 ℃):0.884
3. relative vapor density (g/ml,air=1): undetermined
4. melting point (ºc): 107.5～108.5
5. boiling point (ºc,normal pressure): 218
6. boiling point (ºc,5.2kpa): not ok
7. refractive index: not ok
8. flashpoint (ºc): 210
9. specific optical rotation ( º): undetermined
10. spontaneous ignition point or ignition combustion temperature (ºc) : undetermined
11. vapor pressure (kpa,25ºc): not ok
12. saturation vapor pressure ( kpa,60ºc): undetermined
18. lower explosion limit (%,v/v): undetermined
19. solubility: able evaporates with water vapor. easily soluble in ethanol, ether, chloroform and methanol, and soluble in water.
toxicological data
acute toxicity: rat oral administration ld: >500 mg/kg; mouse oral administration ld50: 1060 mg/kg; mouse abdominal cavityld50: 570 mg/kg;
ecological data
none yet
molecular structure data
1. molar refractive index:28.42
2. molar volume (m3/mol）：93.5
3. isotonic specific volume (90.2k):236.3
4. surface tension (dyne/cm):40.7
5. polarizability（10-24cm3):11.26
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 1
4. number of rotatable chemical bonds: 0
5. number of tautomers: none
6. topological molecule polar surface area 28.7
7. number of heavy atoms: 7
8. surface charge: 0
9. complexity: 63.1
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 yet
storage method
this product should be sealed and stored in a cool, dry place away from light.
synthesis method
none yet
purpose
used in organic synthesis.
o-ascii-font-family: arial; mso-hansi-font-family: arial; mso-bidi-font-family: arial”>isotonic specific volume (90.2k):236.3
4. surface tension (dyne/cm):40.7
5. polarizability（10-24cm3):11.26
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 1
4. number of rotatable chemical bonds: 0
5. number of tautomers: none
6. topological molecule polar surface area 28.7
7. number of heavy atoms: 7
8. surface charge: 0
9. complexity: 63.1
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 yet
storage method
this product should be sealed and stored in a cool, dry place away from light.
synthesis method
none yet
purpose
used in organic synthesis.
