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diethyl phenylmalonate

Structural formula of diethyl phenylmalonate

Structural formula

Business number 01TC
Molecular formula C13H16O4
Molecular weight 236.26
label

Diethylbenzoacetate,

diethyl phenylmalonate,

Diethylphenylmalonate,

Phenylmalonic Acid Diethyl Ester,

C6H5CH(COOC2H5)2,

C6H5CH(COOC2H5)2

Numbering system

CAS number:83-13-6

MDL number:MFCD00009144

EINECS number:201-456-5

RTECS number:None

BRN number:614465

PubChem number:24847056

Physical property data

1. Character:Colorless to light yellow transparent oily liquid


2. Density (g/mL,25/4℃): 1.095


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


4. Melting point (ºC):16-17


5. Boiling point (ºC,Normal pressure):170-172


6. Boiling point (ºC,5.2kPa): Unsure


7. Refractive index:1.4903-1.4923


8. Flashpoint (ºC): Unsure


9. Specific optical rotation (º): Unsure


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


11. Vapor pressure (kPa,25ºC): Unsure


12. Saturation vapor pressure (kPa,60ºC): Unsure


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


14. Critical temperature (ºC): Unsure


15. Critical pressure (KPa): Unsure


16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain


17. Explosion upper limit (%,V/V ): Unsure


18. Lower explosion limit (%,V/V): Unsure


19. Solubility:Insoluble in water,Soluble in ethanol

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index:62.51

2. Molar volume (m3/mol):212.4


3. Isotonic specific volume (90.2K): 530.9


4. Surface Tension (dyne/cm):38.9


5. Polarizability10-24cm3):24.78



Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 238

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

Should be sealed, dry and protected from light.

Synthesis method

From ethyl phenylacetate through condensation, acidification and elimination And get.

Purpose

Pharmaceutical intermediates for the production of phenobarbital wait.

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