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.