Tert-butyl chloroacetate tert-Butyl chloroacetate
Structural formula
| Business number | 02VH |
|---|---|
| Molecular formula | C6H11ClO2 |
| Molecular weight | 150.60 |
| label |
Tert-butyl chloroacetate, Tert-butyl chloroacetate, Chloroacetic Acid tert-Butyl Ester, ClCH2COOC(CH3)3 |
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.