Structural formula
Business number | 01LB |
---|---|
Molecular formula | C15H20O4 |
Molecular weight | 264.32 |
label |
phenethyl ester, Diethyl 2-phenyl-2-ethylmalonate, Ethylphenyl-propanedioic acid diethylester, Phenylethyldiethylmalonate, Aliphatic carboxylic acids and their derivatives |
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.