Chloroacetaldehyde dimethyl acetal

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: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.

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