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: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. 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 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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