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.