1,3-Dibromobenzene 1,3-Dibromobenzene

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:108-36-1

MDL number:MFCD00000078

EINECS number:203-574-2

RTECS number:CZ1790000

BRN number:1904538

PubChem number:24851649

Physical property data

1. Properties: colorless to light yellow liquid.

2. Density (g/mL, 20/4℃): 1.9529

3. Melting point (ºC): -7

4. Boiling point (ºC , normal pressure): 219.5

5. Refractive index (17ºC): 1.6083

6. Flash point (ºC): 93

7. Solubility: Insoluble in water, soluble in ethanol, ether, acetone, acetic acid, benzene, petroleum ether and carbon tetrachloride.

8. The refractive index at room temperature (n²⁰): 1.6082

9. The refractive index at room temperature (n²⁵): 1.5914

10. Gas phase standard entropy (J·mol^-1·K^-1): 367.01

11. Gas phase standard Hot melt (J·mol^-1·K^-1): 117.32

12. Liquid phase standard hot melt (J·mol ^-1·K^-1): 181.4

Toxicological data

Acute toxicity: oral LD50 in mice: 2250mg/kg; intraperitoneal LD50 in mice: 900mg/kg.

Ecological data

This substance may be harmful to the environment. Special attention should be paid to the pollution of water bodies, especially the occurrence of bioaccumulation in aquatic organisms.

Molecular structure data

1. Molar refractive index: 41.63

2. Molar volume (cm³/mol): 121.8

3. Isotonic specific volume (90.2K ): 308.2

4. Surface tension (dyne/cm): 41.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.50

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: 64.9

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. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents. Flammable, toxic and irritating, avoid inhalation of vapor and contact with eyes and skin.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The storage temperature should not exceed 30℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Mix 86g m-bromoaniline and 175mL hydrobromic acid, stir and cool to below 5℃, add dropwise a solution made of 35g sodium nitrite and 70mL water. When the starch potassium iodide test paper turns blue, add crushed ice to lower the temperature to 10°C. The obtained diazonium salt solution was slowly added to the boiling cuprous bromide (40g) 48% hydrobromic acid (40mL) solution. After adding, carry out steam distillation until no oil beads are evaporated. Use 20% sodium hydroxide to make the distillate liquid to remove possible m-bromophenol, shake it thoroughly and separate out the crude m-dibromobenzene. Wash with 40~50mL concentrated hydrochloric acid, then wash with water, then wash with 30% sodium hydroxide solution, and finally wash with water. After drying with anhydrous calcium chloride, distill and collect the 215~217°C fraction to obtain the finished product.

Purpose

Used as solvent and organic synthesis intermediate.