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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:70-23-5

MDL number:MFCD00000204

EINECS number:200-729-6

RTECS number:None

BRN number:1760158

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4?): 1.56

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 1.33kPa): 98? 100

7. Refractive index: 1.4690

8. Flash point (ºC): 98

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 34.74

2. Molar volume (cm³/mol): 124.8

3. Isotonic specific volume (90.2K ): 313.0

4. Surface tension (dyne/cm): 39.5

5. Polarizability (10-24cm3): 13.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 2

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 121

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

This product should be sealed with nitrogen and protected from light at 0~4?.Save.

Synthesis method

1. Obtained from ethyl lactate through oxidation and bromination: ethyl lactate, NBS (N-bromododecimide) and tetrachloride Add carbon dioxide into a dry reaction pot and heat to reflux for 5.5 hours while stirring. Cool and filter, evaporate the carbon tetrachloride from the filtrate, distill under reduced pressure, and collect the 71~73°C (0.67kPa) fraction, which is ethyl bromopyruvate.

2. Preparation method:

Into a reaction bottle equipped with a stirrer, thermometer, and reflux condenser, add 66g (0.56mol) of freshly steamed ethyl lactate (2), 900mL of carbon tetrachloride, and 200g of NBS ( 1.14mol), heated to (77±1)°C in a water bath, stirred and refluxed for 5 to 6 hours, until the reaction solution changed from red to orange. Hydrogen bromide gas is released during the reaction. Place in ice-salt bath overnight and filter out succinimide. After the filtrate is distilled under normal pressure to recover carbon tetrachloride, it is distilled under reduced pressure and the fraction at 71~73?/0.67kPa is collected to obtain a yellow transparent liquid ethyl bromopyruvate (1)^?56.8g, The yield is 52%. nD²⁵1.465?1.4673. Note: ? It has a strong tear-inducing effect. Store it in a refrigerator after being airtight. ^[1]

Purpose

Organic Synthesis.                      

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