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
• 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.