Structural formula
Business number | 0352 |
---|---|
Molecular formula | C10H19ClO |
Molecular weight | 190.71 |
label |
Decanoyl chloride, decayl chloride, n-decanoyl chloride, Undecanoyl chloride, capric acid chloride, n-Hexanoyl chloride, capric acid chloride, Acylating agent |
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.