Pyrazolanthrone SP600125

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:129-56-6

MDL number:MFCD00022289

EINECS number:204-955-6

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Appearance: yellow or dark yellow powder

2. Boiling point (ºC): 282

Toxicological data

1. Acute toxicity: Mouse intravenous LD5O: 178mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 64.29

2. Molar volume (cm³/mol): 150.4

3. Isotonic specific volume (90.2K ): 451.4

4. Surface tension (dyne/cm): 80.9

5. Polarizability (10^-24cm³): 25.48

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 343

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

Low toxic. Long-term exposure may cause skin allergies and other symptoms. Operators should wear work clothes. Direct contact with skin should be avoided during operation.

Storage method

None yet

Synthesis method

The diazotization method is mainly used to use 1-aminoanthraquinone as raw material, diazotize with sodium nitrite, reduce with sodium sulfite, dehydrate and then close the cup with sulfuric acid to obtain crude pyrazoleanthraquinone, which is then diluted, filtered, washed, Obtained by drying.

Purpose

Dye intermediates. Mainly used to produce vat gray M and other dyes.

Pyrazole anthrone can obtain useful derivatives through simple substitution and produce a variety of vat dyes.