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