1-Bromohexadecane 1-Bromohexadecane

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:112-82-3

MDL number:MFCD00000230

EINECS number:204-008-7

RTECS number:None

BRN number:773989

PubChem number:24854042

Physical property data

1. Properties: dark yellow liquid.

2. Density (g/mL, 20℃): 0.9991

3. Relative vapor density (g/mL, air=1): 10.6

4. Melting point (ºC): 17.3

5. Boiling point (ºC, normal pressure): 336

6. Boiling point (ºC, KPa):

7 . Refractive index: 1.4618

8. Flash point (ºC): 177

9. Relative density (20℃, 4℃): 0.9992

10. Relative density (25℃, 4℃): 0.9952

11. Vapor pressure (mmHg, 20ºC): <1

12. Refractive index at room temperature (n²⁰): 1.4627

13. Refractive index at room temperature (n²⁵): 1.4608

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Soluble in ether, very slightly soluble in Methanol is almost insoluble in water.

Toxicological data

None

Ecological data

No harm to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 83.90

2. Molar volume (cm³/mol): 305.8

3. Isotonic specific volume (90.2K): 720.8

4. Surface tension (dyne/cm): 30.8

5. Polarizability (10^-24cm³): 33.26

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: 0

4. Number of rotatable chemical bondsAmount: 14

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 123

10. Number of isotope atoms: 0

11. Determine the atoms Number of stereocenters: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined 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

Avoid contact with strong oxidizing agents.

Storage method

Stored 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 mixed storage should be avoided

. 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

1. Obtained from cetyl alcohol by bromination: put cetyl alcohol into the reaction pot, stir, heat, melt, and add red phosphorus. At 100°C, add bromine dropwise while stirring thoroughly, control 120-130°C, complete the dropwise addition in about 6 hours, continue the reaction and exhaust the hydrogen bromide. Cool to below 50°C, add saturated and sodium chloride, stir and wash, let stand and separate into layers, remove the lower waste liquid, then wash with water until neutral, distill, collect the 220-230°C (2kPa) fraction, and get 1- Hexadecane bromide.

2. Preparation method:

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Equipped with stirrer, thermometer, dropper In the reaction bottle of the liquid funnel, add 100g (0.413mol) of n-cetyl alcohol (2), heat and melt while stirring, add 4.2g of red phosphorus, stir thoroughly, raise the temperature to 100°C, and add 40g (0.25mol) of bromine dropwise. Control the temperature to 120~130℃ and complete the addition in about 3 hours. After the addition was completed, the reaction was continued to stir for 2 h. Cool to below 50°C, add saturated sodium chloride solution twice the volume of the material, stir, and let stand for layering. Separate the lower waste liquid and wash with water until neutral. After drying with anhydrous sodium sulfate, distill under reduced pressure and collect the fraction at 200~230℃/2.0kPa to obtain 1-bromohexadecane (1) with a yield of 80%. ^[1]

Purpose

Intermediates of surfactants are also used in the production of bactericides, detergents, etc. Used in organic synthesis and also used as a detergent.