3,5-dimethylpyrazole 3,5-dimethylpyrazole

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: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.