diethyl benzylmalonate

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: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).

resource:allhdi.com