4-isopropyl antipyrine
Structural formula
| Business number | 051R |
|---|---|
| Molecular formula | C14H18N2O |
| Molecular weight | 230.31 |
| label |
1,2-dihydro-1,5-dimethyl-4-isopropyl-2-phenyl-3H-pyrazol-3-one, Isopropyl antipyrine, 4-Isopropyl-2,3-dimethyl-1-phenyl-5-pyrazolone |
Numbering system
CAS number:479-92-5
MDL number:None
EINECS number:None
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
1. Character:Undetermined
2. Density (g/ m3,25/4℃): Undetermined
3. Relative vapor density (g/cm3,AIR=1): Undetermined
4. Melting point (ºC):102-105
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive Index: Undetermined
8. Flash Point (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturated vapor pressure (kPa,60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/Logarithmic value of partition coefficient for water: undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Orally administered to ratsLD50：860mg/kg, no details except lethal dose;
Orally administered to miceLD50: 960mg/kg, no details except lethal dose;
Mouse transabdominal LD50: 295mg/kg, exceptNo detailed description other than the lethal dose;
Cats pass through the mouthLDLo: 150mg/kg, hyperexcitable convulsion or epilepsy;
Rabbit oralLDLo: 500mg/kg, hyperexcitable convulsion or epilepsy;
Guinea pig oralLD50: 1050mg/kg, no details except lethal dose.
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1、 Molar refractive index:68.41
2、 Molar volume（m3/mol)：212.8
3、 Isotonic specific volume (90.2K):530.5
4、 Surface tension（dyne/cm)：38.5
5、 Polarizability(10-24cm3）：27.12
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 23.6
7. Number of heavy atoms: 17
8. Surface charge: 0
9. Complexity: 340
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
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
Storage method
Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.
Synthesis method
None
Purpose
None
