3-Bromo-o-xylene

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:576-23-8

MDL number:MFCD00000069

EINECS number:209-398-2

RTECS number:None

BRN number:2077312

PubChem number:24891945

Physical property data

1. Physical property data

1. Density: 1.365g/mL at 25 °C (lit.

2. Boiling point (ºC, normal pressure): 214

3. Refractive index: n20/D 1.560(lit.)

4. Flash point (ºC): 177

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 43.59

2. Molar volume (cm³/mol): 138.1

3. Isotonic specific volume (90.2K): 333.0

4. Surface tension (dyne/cm): 33.7

5. Polarizability (10^-24cm³): 17.28

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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

Incompatible materials: strong oxidants, strong acids.

Storage method

Seal the secret container and store it in a sealed main container in a cool, dry place.

Synthesis method

Add 106g (1mol) of o-xylene and 107mL (1.97mol) of 98% o-xylene into a 3L four-neck bottle equipped with stirring, reflux tube and thermometer. Concentrated sulfuric acid, then stirred and heated at 100°C for 1.5h, then cooled to room temperature. After adding 1500 mL of water and stirring to dissolve, neutralize to pH 7 with an alkali solution of 473 g of hydrated barium hydroxide and 750 mL of water while stirring. Filter while hot, pour the filtrate into a 3L three-necked bottle, add 192g (1.2mol) of bromine, 200g of barium bromide, and 700mL of water at 50~60℃ while stirring, and stir at 50~60℃.�Reaction 15h. Then cool, filter, wash with 200mL×2 water, and dry in vacuum to obtain about 231g of 3-bromo-o-xylenesulfonate barium salt, with a yield of 69%.

Purpose

Used as an intermediate in organic synthesis.

Resource:allhdi.com