Chloroacetaldehyde dimethyl acetal Chloroacetaldehyde dimethyl acetal
Structural formula
| Business number | 02CZ |
|---|---|
| Molecular formula | C4H9ClO2 |
| Molecular weight | 124.57 |
| label |
Chloroacetaldehyde dimethylacetal, 2-Chloroacetal dimethyl acetal, dimethyl chloride acetal, ClCH2CH(OCH3)2, Methyl chloroacetal, Cadma, Chlorodimethyl acetal, Chloroacetaldehyde dimethyl acetal, Dimethyl chloroacetal, 1-Chloro-2,2-dimethoxyethane, 1,1-Dimethoxy-2-chloroethane, 2-Chloro-1,1-dimethoxyethane |
Numbering system
CAS number:97-97-2
MDL number:MFCD00000948
EINECS number:202-624-0
RTECS number:None
BRN number:1733700
PubChem number:24846856
Physical property data
1. Properties: colorless liquid
2. Relative density: 1.094
3. Relative vapor density (g/mL, air=1): 4.3
4. Melting point (ºC): -73
5. Boiling point (ºC, normal pressure): 128~130
6. Boiling point (ºC, kPa): Undetermined
7. Refractive index: 1.4150
8. Flash point (ºC): 28
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): 232.2
11. Vapor pressure (mmHg, 21.1ºC): Undetermined
12. Saturated vapor pressure ( kPa, 20ºC): 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) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/ V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Miscible with a variety of organic solvents.
Toxicological data
None
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 28.87
2. Molar volume (cm3/mol): 119.0
3. Isotonic specific volume (90.2K ): 266.4
4. Surface tension (dyne/cm): 25.0
5. Polarizability (10-24cm3): 11.44
Calculate chemical numbersAccording to
1. Reference value for hydrophobic parameter calculation (XlogP): 0.7
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 18.5
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 36.7
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
Avoid contact with air and light. Avoid contact with strong oxidants and acids.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants and acids, 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
It is obtained by condensation and chlorination of acetaldehyde. Add acetaldehyde to methanol, pass chlorine at 38-40°C, and react at 40-43°C for 3 hours after passing chlorine. Lower the temperature to 25-30°C, neutralize it with lime to pH 7, let it stand and separate into layers. The upper layer is chloroacetaldehyde dimethyl acetal.
Purpose
Pharmaceutical intermediates. Used in the synthesis of sulfonamide-5-methoxypyrimidine.