3,5-Dimethylpyrazole 3,5-Dimethylpyrazole

Structural formula

Business number	01ER
Molecular formula	C5H8N2
Molecular weight	96.13
label	None

• 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.