Chloroacetyl Chloride Chloroacetyl Chloride

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:79-04-9

MDL number:MFCD00000725

EINECS number:201-171-6

RTECS number:AO6475000

BRN number:605439

PubChem number:24853713

Physical property data

1. Properties: Colorless transparent liquid with pungent odor. ^[1]

2. Melting point (℃): -22.5^[2]

3. Boiling point (℃): 105~106^[3]

4. Relative density (water=1): 1.42 (20℃)^[4]

5. Relative vapor density (air=1): 3.9^[5]

6. Saturated vapor pressure (kPa): 8.00 (41.5℃)^{[6 ]}

7. Critical pressure (MPa): 5.11^[7]

8. Octanol/water partition coefficient: -0.22^[8]

9. Solubility: soluble in acetone, miscible in ether. ^[9]

Toxicological data

1. Acute toxicity^[10]

LD50: 120mg/kg (rat oral)

LC50: 4620mg/m³ (rat inhalation, 4h)

2. Irritation No information available

Ecological data

Extremely toxic to aquatic life.

Molecular structure data

1. Molar refractive index: 21.04

2. Molar volume (cm³/mol): 81.4

3. Isotonic specific volume (90.2K ): 193.5

4. Surface tension (dyne/cm): 31.9

5. Polarizability (10^-24cm³): 8.34

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecular polar surface area (TPSA): 17.1

p>

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 42.9

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[11] Stable

2. Incompatible materials^[12] Strong oxidants, water, alcohols

3. Conditions to avoid contact^[13] Heat, humid air

4. Polymerization hazard ^[14] No polymerization

5. Decomposition products^[15] Hydrogen chloride

Storage method

Storage�Notes^[16] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The packaging must be sealed and protected from moisture. They should be stored separately from oxidants, alcohols, etc. and avoid mixed storage. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Purpose

1. Make chloroacetophenone (tear gas) and prepare amino acids. Used as acylating agent, extraction solvent, and organic synthesis intermediate.

2. Used in organic synthesis. ^[17]