1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone1-(2′,5′-Dichloro-4′-sulfophenyl) -3-methyl-5-pyrazolone

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:84-57-1

MDL number:None

EINECS number:201-541-7

RTECS number:DB6040000

BRN number:None

PubChem number:24848468

Physical property data

1. Appearance: White or yellow crystalline powder

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/ mL, air = 1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water and ethanol, soluble in alkali, slightly soluble in ether

Toxicological data

Rabbit skin and eye test: 500 mg/24HREACTION;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 70.83

2. Molar volume (cm³/mol): 184.9

3. Isotonic specific volume (90.2K): 535.4

4. Surface tension (dyne/cm): 70.2

5. Polarizability (10^-24cm³): 28.07

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.3

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: 19

8. Surface charge: 0

9. Complexity: 516

10. Number of isotope atoms: 0

11. Determine the atomic stereocenter Quantity: 0

12. Number of uncertain atomic stereocenters: 0

13. Number of determined chemical bond stereocenters: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15, number of covalent bond units: 1

Properties and stability

Low toxicity, please refer to 1-phenyl-3-methyl-5-pyrazolinone for its toxicity and protection methods. Packed in iron drums lined with plastic bags. 30kg or 50kg per barrel.

Storage method

This product should be sealed and stored in a cool, dry place. Store and transport according to general chemical regulations. ​

Synthesis method

After sulfonation of 2,5-dichloroaniline, it is diazotized with sodium nitrite. The diazonium salt is reduced by sodium sulfite and sodium bisulfite to obtain 2,5-dichloro-4-sulfonic acid phenylhydrazine sulfonate sodium salt, which is acidified with sulfuric acid to form sulfate, and then condensed with ethyl acetoacetate, and neutralized with soda ash and remove the ethyl ester, and then acidify to obtain the finished product.

Purpose

Intermediates for dyes.