Acetone semicarbazone Acetone semicarbazone

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:110-20-3

MDL number:MFCD00014785

EINECS number:203-746-7

RTECS number:AL7175000

BRN number:970110

PubChem ID:None

Physical property data

1. Properties: white powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 188

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

6. Boiling point (ºC, kPa): 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 (mmHg, 25ºC): 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. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

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

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in alcohol, ether and hot water, slightly soluble in water.

Toxicological data

1. Acute toxicity: mouse intravenous LD5O: 90mg/kg

Ecological data

Ecology: This substance is slightly harmful to water bodies.

Molecular structure data

1. Molar refractive index: 29.47

2. Molar volume (cm³/mol): 98.3

3. Isotonic specific volume (90.2K ): 246.0

4. Surface tension (dyne/cm): 39.2

5. Polarizability (10^-24cm³): 11.68

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

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4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 67.5

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity:115

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

.Avoid contact with oxides.

Storage method

1. Store in a cool, dry place. Keep away from sources of fire and ensure good ventilation in the workspace. Store away from oxidizing agents.

Synthesis method

1. Use hydrazine hydrate and urea as raw materials, condense them to obtain semicarbazide liquid, and then combine it with acetone to refine the finished product. Mix hydrazine hydrate and urea, heat to 97-104°C, and reflux for 6-7 hours. Cool to 45°C and filter to obtain semicarbazide liquid. Cool the filtrate to 25°C, add acetone, naturally raise the temperature to 50-60°C, and keep it warm for 1 hour. Cool to below 20°C, filter, and dry the filter cake to obtain acetone semicarbazone. The weight ingredient ratio is: hydrazine hydrate (40%): urea: acetone = 1:0.67:0.56. The yield is 90%. As an intermediate, it appears as white powder with a melting point of 185-189°C. Raw material consumption quota: hydrazine hydrate (40%) 300kg/t, urea (industrial product) 870kg/t, acetone (industrial product) 720kg/t.

Purpose

Organic synthesis intermediates.