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