Chalcone Chalcone

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:94-41-7

MDL number:MFCD00003082

EINECS number:210-383-8

RTECS number:UD5576750

BRN number:509985

PubChem number:24847297

Physical property data

1. Properties: light yellow rhombic or prismatic crystals.

2. Density (g/mL, 20℃): 1.0712

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

4. Melting point (ºC): 57-58

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

6. Boiling point (ºC, 2.0KPa): 345-348 ℃ (microdecomposition)

7. Refractive index: not determined

8. Flash point (ºC): not determined

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) partition coefficient: Undetermined

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

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

19. Solubility: Easily soluble in ether, Chloroform, carbon disulfide and benzene are slightly soluble in alcohol and insoluble in cold petroleum ether.

Toxicological data

1. Acute toxicity: rat oral LD: >500mg/kg; mouse intraperitoneal LD50: 681mg/kg; mouse intravenous LD50: 56mg/kg;

2. Mutagenicity Properties: Rat cell mutation: 250 units/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 67.10

2. Molar volume (cm³/mol): 189.8

3. Isotonic specific volume (90.2K ): 490.9

4. Surface tension (dyne/cm): 44.7

5. Polarizability (10-24cm3): 26.60

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: None

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 242

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters :0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 1

14. Uncertain chemical bond stereocenters Number of structural centers: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

Cool the mixture of sodium hydroxide solution and ethanol, stir vigorously, add freshly steamed acetophenone and benzaldehyde, stir at 15-30°C for 2-3 hours, the reactant gradually thickens, freeze and pass through the liquid, and a yellow precipitate will precipitate. Filter, wash until neutral, and recrystallize with ethanol to obtain chalcone with a yield of 84%.

Purpose

Used in organic synthesis, such as sweeteners.