3-Bromopropionic acid ethyl ester

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:539-74-2

MDL number:MFCD00000251

EINECS number:208-724-0

RTECS number:None

BRN number:1700933

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/ cm³, 25/4℃): 1.412

3. Relative Vapor density (g/cm³, air=1): Not determined

4. Melting point (ºC): Not determined

5. Boiling point (ºC , normal pressure): 179

6. Refractive index at normal temperature (n²⁰): 1.4516

7. Refractive index: 1.452

8. Flash point (ºF): 175

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 55.1ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16 . The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

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

18. Explosion lower limit (% ,V/V): Undetermined

19. Solubility: Miscible with ethanol and ether, insoluble in water

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 34.71

2. Molar volume (cm³/mol): 127.7

3. Isotonic specific volume (90.2K ): 307.9

4. Surface tension (dyne/cm): 33.7

5. Polarizability (10^-24cm³): 13.76

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: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 72.8

10. Isotope�Number of atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Obtained from the esterification of β-bromopropionic acid and ethanol:Beta-bromopropionic acid, carbon tetrachloride, 95% ethanol and the catalyst iodo salicylic acid are heated and boiled together, the steamed gas is condensed to separate water, and carbon tetrachloride is returned to the reaction solution until no more water separates. After cooling, the reactant is washed with a dilute solution of sodium carbonate, and then the low boiling matter is fractionated under normal pressure, distilled under reduced pressure, and the 60~65°C (2.0kPa) fraction is collected to obtain ethyl 3-bromopropionate. The yield is about 85%.

Purpose

Used as an intermediate in organic synthesis.