3-Methyl-1-(p-tolyl)-5-pyrazolone
Structural formula
| Business number | 01X8 |
|---|---|
| Molecular formula | C11H12N2O |
| Molecular weight | 188.23 |
| label |
1-(4-methylphenyl)-3-methyl-5-pyrazolinone, 1-Tolyl-3-methyl-5-pyrazolone, 2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one |
Numbering system
CAS number:86-92-0
MDL number:None
EINECS number:201-708-4
RTECS number:UQ9680000
BRN number:None
PubChem ID:None
Physical property data
1. Physical property data
1. Character: Unsure
2. Density (g/mL,25/4℃): Unsure
3. Relative vapor density (g/mL,AIR=1): Unsure
4. Melting point (ºC):129 °C
5. Boiling point (ºC,Normal pressure): Unsure
6. Boiling point (ºC,5.2kPa): Unsure
7. Refractive index: Unsure
8. Flashpoint (ºC): Unsure
9. Specific optical rotation (º): Unsure
10. Autoignition point or ignition temperature (ºC): Unsure
11. Vapor pressure (kPa,25ºC): Unsure/Log value of the partition coefficient of water) : Unsure
17. Explosion limit (%,V/V): Unsure
18. Lower explosion limit (%,V/V): Unsure
19. Solubility: Uncertain
Toxicological data
1, acute toxicity:
Rat caliber LD50: 7450mg/kg;
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 55.63
2. Molar volume (m3/mol）：163.6
3. isotonic specific volume (90.2K):413.9
4. Surface Tension (dyne/cm):40.9
5. Polarizability（10-24cm3):22.05
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.6
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 3
6. Topological molecule polar surface area 32.7
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 265
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
None yet
Purpose
None yet
ix = o />
1. Molar refractive index: 55.63
2. Molar volume (m3/mol）：163.6
3. isotonic specific volume (90.2K):413.9
4. Surface Tension (dyne/cm):40.9
5. Polarizability（10-24cm3):22.05
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.6
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 3
6. Topological molecule polar surface area 32.7
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 265
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
None yet
Purpose
None yet
Number of structural centers: 0
15. Number of covalent bond units: 1
Properties and stability
None yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet
