Diethyl benzylmalonate
Structural formula
| Business number | 069S |
|---|---|
| Molecular formula | C14H18O4 |
| Molecular weight | 250.29 |
| label |
Diethyl benzylmalonate, C6H5CH2CH(CO2C2H5)2 |
Numbering system
CAS number:607-81-8
MDL number:MFCD00009166
EINECS number:210-142-7
RTECS number:None
BRN number:615793
PubChem number:24848076
Physical property data
Physical property data:
1. Properties: colorless liquid
2. Boiling Point162-163℃(1.33kPa)
3. Relative density1.064
4. Refractive Index(nD20)1.4860
Toxicological data
None yet
Ecological data
3. Ecological data:
1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.
Molecular structure data
5. Molecular property data: 1、 Molar refractive index:67.10 2、 Molar volume (m3/mol):228.6 3、 Isotonic specific volume (90.2K):569.4 4、 Surface tension (dyne/cm):38.4 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: 4
4. Number of rotatable chemical bonds: 8
5. Number of tautomers: none
6. Topological molecule polar surface area 52.6
7. Number of heavy atoms: 18
8. Surface charge: 0
9. Complexity: 251
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
1. Properties: colorless Liquid.
Storage method
Storage:
Seal the secret container and store it in a sealed main container in a cool place Dry position.
Synthesis method
2. Preparation method: combine benzyl chloride, diethyl malonate,K3PO4·7H2O, tributylbenzyl ammonium bromide is put into the reactor according to the ingredients ratio , on65℃Stirring reaction5h. Cool, add distilled water to dissolve the inorganic salt, separate the organic phase, and dry over anhydrous potassium carbonate. Distill under reduced pressure and collect142-145℃（1.2kPa) fraction to obtain benzylmalonate diethyl ester. Yield82%.
Purpose
3. Uses: local anesthetic propafenone (Propafenone).