4-Bromochlorobenzene 1-Bromo-4-chlorobenzene

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:106-39-8

MDL number:MFCD00000600

EINECS number:203-392-3

RTECS number:CY9006000

BRN number:1099014

PubChem number:24853538

Physical property data

1. Properties: Colorless needle-like or flaky crystals.

2. Relative density (g/mL, 25/4℃): 1.576⁷¹

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

4. Melting point (ºC): 67

5. Boiling point (ºC, normal pressure): 196⁷⁶⁵

6. Refractive index at room temperature (n²⁵): 1.5531⁷⁰

7. Refractive index (70ºC): 1.5531

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined Determined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Combustion Heat (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. Explosion lower limit ( %, V/V): Undetermined

19. Solubility: Soluble in hot ethanol, ether, benzene and chloroform, insoluble in water.

Toxicological data

None yet

Ecological data

Generally speaking, it is not harmful to water bodies.

Molecular structure data

1. Molar refractive index: 38.83

2. Molar volume (cm³/mol): 117.5

3. Isotonic specific volume (90.2K ): 293.6

4. Surface tension (dyne/cm): 38.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.39

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: 8

8. Surface charge: 0

9. Complexity: 66.9

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 strong oxidizing agents.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Originated from bromination of chlorobenzene. Heat chlorobenzene and iron powder to 80°C, add bromine dropwise, and react at 90-100°C for 2.5 hours. After cooling slightly, put it into water, filter and wash, and recrystallize the crude product with ethanol to obtain the finished product.

Purpose

Solvents, organic synthesis intermediates.