Bromohexane Bromohexane

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:111-25-1

MDL number:MFCD00000271

EINECS number:203-850-2

RTECS number:MO0925000

BRN number:1731290

PubChem ID:None

Physical property data

1. Properties: colorless or light yellow transparent liquid with pungent odor. ^[1]

2. Melting point (℃): -85^[2]

3. Boiling point (℃): 154~158^[3]

4. Relative density (water=1): 1.176^[4]

5. Relative vapor density (air = 1): 5.7^[5]

6. Octanol/water partition coefficient: 3.8^[6]

7. Flash point (℃): 54^[7]

8. Solubility: insoluble in water, soluble in alcohols, ethers and esters. ^[8]

Toxicological data

1. Acute toxicity^[9]

LD50: 3300mg/kg (rat oral)

LC50 : 550g/m³ (rat inhalation, 30min); 13600mg/m³ (mice inhalation, 2h)

2. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 37.57

2. Molar volume (cm³/mol): 140.7

3. Isotonic specific volume (90.2K ): 323.0

4. Surface tension (dyne/cm): 27.7

5. Polarizability (10^-24cm³): 14.89

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 bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 27.4

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: 1

Properties and stability

1. Stability^[10] Stable

2. Incompatible substances^[11] Strong oxidants, strong alkali, metals, etc.

3. Conditions to avoid contact^[12] Heating

4. Polymerization hazard^[13] No polymerization

5. Decomposition products^[14] Hydrogen bromide

Storage method

Storage Precautions^[15] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37℃. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Dissolve 16g (0.1mol) bromine in 50mL carbon tetrachloride, slowly and gradually add it dropwise to a solution of 13g (0.1mol) heptanoic acid and 22g (0.0945m mercury chloride and 150mL dry carbon tetrachloride) while stirring. The mixture was refluxed and the filtrate was washed with 5% NaOH solution, then with water, and with anhydrous sulfur. Fractionated to obtain 6g (36%) 1-bromohexane.

Purpose

Used in organic synthesis. ^[16]