Decanoyl Chloride Decanoyl 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:112-13-0

MDL number:MFCD00000771

EINECS number:205-549-1

RTECS number:None

BRN number:507055

PubChem number:24848464

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 20℃): 0.925

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

4. Melting point (ºC): -35

5. Boiling point (ºC, normal pressure): 230

6. Boiling point (ºC) ,5.2kPa): Undetermined

7. Refractive index: 1.4410

8. Flash point (ºC): 106

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 Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: in contact with water or ethanol That is, it decomposes and is soluble in ether or other organic solvents.

Toxicological data

1. Acute toxicity: Rat oral LD50: >650mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 53.25

2. Molar volume (cm³/mol): 202.1

3. Isotonic specific volume (90.2K ): 473.5

4. Surface tension (dyne/cm): 30.1

5. Polarizability (10-24cm3): 21.11

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: 1

4. Number of rotatable chemical bonds: 8

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 12

8. Surface�� Charge: 0

9. Complexity: 112

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters :0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides and moisture.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and acids, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from chlorination of n-decanoic acid. Add decanoic acid to the reaction pot and slowly add thionyl chloride dropwise below 30°C. After the reaction eases, slowly heat to 80-90°C and react until hydrogen chloride gas no longer escapes. After recovering thionyl chloride under normal pressure, distill under reduced pressure and collect the 114-118°C (2.0kPa) fraction to obtain decanoyl chloride.

Purpose

Pharmaceutical intermediates.