Structural formula
| Business number | 030A |
|---|---|
| Molecular formula | C3H6N2 |
| Molecular weight | 70.09 |
| label |
4,5-Dihydro-1H-pyrazole, Whitening agent |
Numbering system
CAS number:109-98-8
MDL number:MFCD00009248
EINECS number:203-725-2
RTECS number:KO0710000
BRN number:None
PubChem ID:None
Physical property data
1. Characteristics: Has an ammonia smell Colorless liquid .
2. Density（g/mL,17℃）：1.02
3. Relative vapor density (g/mL,air=1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC,normal pressure): 144
6. Boiling point (ºC, kPa): Not determined
7. Refractive index:1.4796 ; mso-bidi-font-family: Arial; mso-font-kerning: 0pt”>
8. Flashpoint (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): Undetermined
12. Saturated 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 (octanol/Log value of the partition coefficient for water: undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:Soluble in water and ethanol.
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index:19.92
2. Molar volume (m3/mol):60.8
3. Isotonic specific volume (90.2K): 154.8
4. Surface tension (dyne/cm): 41.8
5. Polarizability（10-24 cm3): 7.89
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): -0.2
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: none
6. Topological molecule polar surface area 24.4
7. Number of heavy atoms: 5
8. Surface charge: 0
9. Complexity: 48.9
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
None yet
Synthesis method
Under mild oxidizing conditions, it can be dehydrogenated to pyrazole. Loss of nitrogen atoms to cyclopropane under catalytic thermal cracking. Under high-pressure catalytic reduction, 1,3- propylenediamine can be prepared. Produced by the action of ethane and diazomethane.
Purpose
Main It is used to make fluorescent whitening agents. Various fluorescent whitening agents prepared from it are used for whitening wool, silk and nylon, coloring acrylic fiber pulp, and whitening disperse dyes and cationic dye-type acrylic fiber. Quaternary ammonium salts of pyrazoline are used as herbicides.
yle=”FONT: 7pt ‘Times New Roman'”> Surface tension (dyne/cm):41.8
5. Polarizability（10-24 cm3): 7.89
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): -0.2
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: none
6. Topological molecule polar surface area 24.4
7. Number of heavy atoms: 5
8. Surface charge: 0
9. Complexity: 48.9
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
None yet
Synthesis method
Under mild oxidizing conditions, it can be dehydrogenated to pyrazole. Loss of nitrogen atoms to cyclopropane under catalytic thermal cracking. Under high-pressure catalytic reduction, 1,3- propylenediamine can be prepared. Produced by the action of ethane and diazomethane.
Purpose
Main It is used to make fluorescent whitening agents. Various fluorescent whitening agents prepared from it are used for whitening wool, silk and nylon, coloring acrylic fiber pulp, and whitening disperse dyes and cationic dye-type acrylic fiber. Quaternary ammonium salts of pyrazoline are used as herbicides.
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