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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:96-35-5

MDL number:MFCD00004667

EINECS number:202-502-7

RTECS number:None

BRN number:1699571

PubChem number:24859497

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25?): 1.167

3. Relative vapor density (g/mL, air=1): 3.12

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 149-151

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.417

8. Flash point (ºC): 67

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 52ºC): 17

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) distribution coefficient: Undetermined

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

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 19.25

2. Molar volume (cm³/mol): 79.0

3. Isotonic specific volume (90.2K ): 192.9

4. Surface tension (dyne/cm): 35.5

5. Polarizability (10-24cm3): 7.63

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 50

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 oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, and avoid mixed storage.??Adopt 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 spill treatment equipment and suitable containment materials.

Synthesis method

1. Preparation method:

In a reaction flask equipped with a stirrer and a reflux condenser, heat 940g (10mol) of chloroacetic acid (2) and 1.33kg of 30% sodium hydroxide solution (10 mol), react in boiling water bath for 1 hour with stirring. Concentrate under reduced pressure, filter out the precipitated sodium chloride in stages, wash the sodium chloride with a small amount of water, repeat this process several times, and filter out a total of 550-600g of sodium chloride. Finally, the water pump is depressurized and the oil bath is heated to 160°C. Cool to 100°C and filter to obtain a slurry liquid. Neutralize by heating sodium carbonate, leave overnight, and filter. Steam off the methanol, fractionate under reduced pressure, and collect the fractions at 65~85?/6.7~8.0kPa. After adjusting the pH, filter and fractionate again to obtain 270g of product (1) with a yield of 30%. ^[1]

Purpose

High-end cleaning solvent for organic synthesis.

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