Adipoyl chloride Adipoyl 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:111-50-2

MDL number:MFCD00000759

EINECS number:203-876-4

RTECS number:None

BRN number:507709

PubChem number:24845238

Physical property data

1. Properties: colorless or light yellow liquid, which turns blue-black when stored for a long time or exposed to light.

2. Density (g/mL, 20℃): 1.2590

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, 0.266kPa): 105-107

7. Refractive index: 1.471

8. Flash point (ºC): >112

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure ( kPa, 20 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

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

19. Solubility: Miscible in ether and benzene.

Toxicological data

None

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 39.60

2. Molar volume (cm³/mol): 144.5

3. Isotonic specific volume (90.2K): 357.8

4. Surface tension (dyne/cm): 37.5

5. Polarizability (10^-24cm³): 15.70

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 118

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with humid air, and contact with strong alkali, oxidants, water, and alcohol is strictly prohibited.

2.This product is toxic. It is highly corrosive and will easily decompose after absorbing water, producing hydrogen chloride gas. Operators should wear protective equipment and equipment should be sealed to prevent leakage. The workshop should be well ventilated.
　

Storage method

Seal and store in a dry place. Packed in glass bottles, they should be waterproof, sun-proof and sealed. Transport according to toxic chemical regulations.

Synthesis method

Reaction of adipic acid and thionyl chloride: Put adipic acid and thionyl chloride into the reaction pot, reflux chlorine at 90-95°C for 5 hours, let cool, and remove the remaining thionyl chloride under reduced pressure to obtain Finished product. Raw material consumption quota: adipic acid 830kg/t, thionyl chloride 1660kg/t.

Purpose

Organic Synthesis. Organic intermediates. It is used medicinally to synthesize cholecystic acid.