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.