4-Methyl benzyl bromide α-Bromo-p-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:104-81-4

MDL number:MFCD00000181

EINECS number:203-240-6

RTECS number:CY9039300

BRN number:507389

PubChem ID:None

Physical property data

1. Properties: liquid or crystal.

2. Density (g/mL, 20℃): 1.324

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

4. Melting point (ºC): 34-36

5. Boiling point (ºC, normal pressure): 218-220

6. Boiling point (ºC, 2.27kPa): 113- 115

7. Refractive index: Undetermined

8. Flash point (ºC): 97

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturation Vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

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: Easily soluble in acetone and ether. Easily volatile and easily hydrolyzed.

Toxicological data

1. Acute toxicity: rabbit inhalation LCLO: 200mg/m3/30M

Ecological data

Generally speaking, it is not harmful to water bodies.

Molecular structure data

1. Molar refractive index: 43.72

2. Molar volume (cm³/mol): 135.2

3. Isotonic ratioCapacity (90.2K): 333.8

4. Surface tension (dyne/cm): 37.1

5. Dielectric constant: 2.27

6. Dipole Distance (10^-24cm³):

7. Polarizability: 17.33

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 72.6

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

Avoid contact with oxides and alkali.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Keep container tightly sealed. They should be stored separately from oxidants and strong alkali, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Obtained from the reaction of p-xylene and bromine. Heat p-xylene to 120°C, add bromine and stir the reaction under strong light irradiation. After the reaction, the hydrobromic acid is removed. The reaction product was dried and distilled under reduced pressure to obtain 4-methylbenzyl bromide.

Purpose

Used in organic synthesis.