Tert-butyl chloroacetate tert-Butyl chloroacetate

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:107-59-5

MDL number:MFCD00000930

EINECS number:203-506-1

RTECS number:AF8985500

BRN number:1753006

PubChem number:24851243

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 1.053

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, 1.47kPa): 48~49

7. Refractive index (_D²⁰): Undetermined

8. Flash point (ºC): 46

9. Specific rotation (ºC): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): 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. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Soluble in ether.

Toxicological data

None

Ecological data

This substance may be harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

1. Molar refractive index: 36.43

2. Molar volume (cm³/mol): 142.4

3. Isotonic specific volume (90.2K ): 329.1

4. Surface tension (dyne/cm): 28.4

5. Polarizability (10-24cm3): 14.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 104

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. UncertaintyNumber of bonded stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants, strong alkali, and water.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, food chemicals, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Add tert-butanol to the mixture of chloroacetyl chloride and N,N-dimethylaniline and keep the temperature below 30°C. Pour the reactant into water, wash and dry, and then carry out fractionation under reduced pressure. Collect the 48-49°C (1.46kPa) fraction to obtain tert-butyl chloroacetate with a yield of 63%.

Purpose

Used for the condensation of glycidic acid esters.