Chalcone Chalcone
Structural formula
| Business number | 027M |
|---|---|
| Molecular formula | C15H12O |
| Molecular weight | 208.26 |
| label |
Chalcones, Styryl phenyl ketone, benzylideneacetophenone, Chalcone, Benzylideneacetophenone, 1,3-Diphenyl-2-Propen-1-one, Phenyl styryl ketone, C6H5CH=CHCOC6H5 |
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.
