3-methyl-1-(4-phenylsulfonate)-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:89-36-1

mdl number:mfcd00020756

einecs number:201-901-3

rtecs number:none

brn number:619424

pubchem number:24848135

physical property data

1. physical properties:white needle-like or light yellow crystal

2. melting point: 290~320℃ (decomposition).

3. solubility: slightly soluble in hot water, slightly soluble in cold water, soluble in liquid alkali, hardly soluble in ethanol , acetic acid, ether.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 61.81

2. molar volume (cm³/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. hydrophobic parameter calculation reference value (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 molecular polar surface area (tpsa): 87

7. number of heavy atoms: 17

8. surface charge: 0

9. complexity: 443

10. number of isotope atoms : 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the chemical bond configuration number of centers: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

see 1-phenyl-3-methyl-5-pyrazol(lin)one.
　

storage method

lined with plastic bags and packed in iron drums, 100kg per bag. store in a cool, ventilated, dry warehouse away from sunlight, heat and moisture. when transporting, load and unload gently to prevent damage to the packaging.

synthesis method

after diazotization with p-aminobenzene sulfonic acid, sodium nitrite and hydrochloric acid,reduction with sodium bisulfite and sodium carbonate, hydrolysis with sulfuric acid to obtain p-sulfophenylhydrazine, condensation, cyclization and acid precipitation with acetyl acetamide to obtain pyrazolone.

purpose

intermediate for manufacturing acid yellow g, weak acid yellow g and other dyes.