3-Methyl-1-(3′-sulfophenyl)-5-pyridinone
Structural formula
| Business number | 03AJ |
|---|---|
| Molecular formula | C10H10N2O4S |
| Molecular weight | 254.26 |
| label |
1-(3-Sulfophenyl)-3-methyl-5-pyrazolone, 3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid, Heterocyclic compounds |
Numbering system
CAS number:119-17-5
MDL number:MFCD00043811
EINECS number:204-303-0
RTECS number:None
BRN number:None
PubChem number:24879590
Physical property data
1. Character: Undetermined
2. Density (g/mL,25℃): Undetermined
3. Relative vapor density (g/mL,Air =1): Undetermined
4. Melting point (ºC): 335
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC, 13mmHg): Not determined
7. Refractive index: Undetermined
8. Flashpoint (ºC): Undetermined
9. Specific 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 upper limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1, Moore Refractive index: 61.81
2, Moore Volume (m3/mol):166.1
3、 Isotonic specific volume (90.2K) ：469.6
4, Surface Tension (dyne/cm):63.9
5、 Polarizability (10-24cm3):24.50
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 5
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 3
6. Topological molecule polar surface area 95.4
7. Number of heavy atoms: 17
8. Surface charge: 0
9. Complexity: 451
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
Used as reactive dye intermediate.
di-font-family: 宋体”> Isotonic specific volume (90.2K): 469.6
4, Surface Tension (dyne/cm):63.9
5、 Polarizability (10-24cm3):24.50
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 5
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 3
6. Topological molecule polar surface area 95.4
7. Number of heavy atoms: 17
8. Surface charge: 0
9. Complexity: 451
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
Used as reactive dye intermediate.