3-methyl-1-(3′-sulfophenyl)-5-pyridinone

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

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.