Hexadecylpyridinium bromide 1-Hexadecylpyridinium bromide

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:140-72-7

MDL number:MFCD00011988

EINECS number:205-428-3

RTECS number:205-428-3

BRN number:3778948

PubChem number:24892816

Physical property data

1. Physical property data:

1. Appearance: white powder

2. Melting point (℃): 63-69

3. Solubility: Water solubility 5 g/L (20°C). Soluble in ethanol, chloroform and dioxane, slightly soluble in water, benzene, petroleum ether and acetone, ethyl acetate.

Toxicological data

2. Toxicological data:

1. Acute toxicity: mouse intraperitoneal LCLo: 50 mg/kg;

No reported LC50 in mice: 126 mg/kg

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Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 34.69

2. Molar volume (cm³/mol): 113.6

3. Isotonic specific volume (90.2K ): 280.2

4. Surface tension (dyne/cm): 36.9

5. Polarizability (10-24cm3): 13.75

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: 15

5. Number of tautomers: none

6. Topological molecule polar surface area 3.9

7. Number of heavy atoms: 23

8. Surface charge: 0

9. Complexity: 208

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: 2

Properties and stability

Stable under normal temperature and pressure.

Storage method

Store in a sealed, cool and dry place.

Synthesis method

1. Prepared by the reaction of hexadecane bromide and pyridine. Take 100 parts of hexadecane bromide and pyridine each, add 7 parts of water (mass parts), reflux at 110-120°C for 16-18 hours, evaporate excess pyridine, use vacuum drying to remove traces of pyridine, and then use non-polar solvent washing i.e.Get the product. The reaction formula is as follows:

Purpose

1. Used in pharmaceuticals. Surfactant, bactericide, emulsifier.

2.Cetylpyridinium bromide is used as a bactericide and corrosion inhibitor in industrial circulating cooling water treatment. Combined with citral, it can inhibit the growth of several pathogenic fungi. When 20 mg/L citral is added to cetylpyridinium bromide, the effect increases several times, hundreds of times higher than that of phenol, and it is recommended for the treatment of infections in animals, including humans. It also acts as an emulsifier.