Diethyl phenylethylmalonate Diethyl ethylphenylmalonate

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:76-67-5

MDL number:MFCD00040759

EINECS number:200-978-0

RTECS number:None

BRN number:668299

PubChem number:24868275

Physical property data

1. Properties: colorless or slightly yellow transparent oily liquid

2. Density (g/m3): 1.071

3. Relative vapor density (g/mL, air =1): Uncertain

4. Melting point (ºC): 216℃

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 2.53kPa): 170

7. Refractive index (25℃): 1.4896

8. Flash point (ºC): Uncertain

9. Specific rotation (º): -14.7° (c=2.5, chloroform)

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor Pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

p>

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient The logarithmic value of p>

19. Solubility: soluble in ethanol and ether, insoluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 71.35

2. Molar volume (cm³/mol): 245.6

3. Isotonic specific volume (90.2K ): 603.6

4. Surface tension (dyne/cm): 36.4

5. Polarizability (10^-24cm³): 28.28

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.Heavy atoms�Mass: 19

8. Surface charge: 0

9. Complexity: 287

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

None yet

Storage method

Stored in a sealed and ventilated place at room temperature. This product is packed with Tietong

Synthesis method

1. Obtained from diethyl phenylmalonate through ethylation.

2. Benzyl cyanide reacts with ethanol in the presence of sulfuric acid to form ethyl phenylacetate. The obtained ethyl phenylacetate is subjected to condensation reaction with diethyl oxalate and sodium ethoxide after rectification, and is then subjected to ethylation reaction with ethyl bromide after hydrochloric acid precipitation to generate diethyl phenylethyl malonate. The finished product is obtained by fractional distillation under reduced pressure. Another production method is the condensation of ethyl phenylacetate with diethyl carbonate and ethyl bromide.

Purpose

Organic synthesis raw materials, used as intermediates for phenobarbital, primidone and other drugs.