Diethyl Phenylmalonate 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
12.17. Explosion upper limit (%,V/V ): Unsure
18. Lower explosion limit (%,V/V): Unsure
19. Solubility:Insoluble in water,Soluble in ethanol
Toxicological data
None
Ecological data
None
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. Polarizability（10-24cm3):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
Storage method
Should be sealed, dry and protected from light.
Synthesis method
Composed of ethyl phenylacetate through condensation, acidification and elimination And get.
Purpose
Pharmaceutical intermediates for the production of phenobarbital wait.
; mso-margin-bottom-alt: auto; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt” align=left>3. Isotonic specific volume (90.2K): 530.9
4. Surface Tension (dyne/cm):38.9
5. Polarizability（10-24cm3):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
Storage method
Should be sealed, dry and protected from light.
Synthesis method
Composed of ethyl phenylacetate through condensation, acidification and elimination And get.
Purpose
Pharmaceutical intermediates for the production of phenobarbital wait.