Azobenzene Azobenzene

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:103-33-3

MDL number:MFCD00003022

EINECS number:203-102-5

RTECS number:CN1400000

BRN number:1819138

PubChem number:24862720

Physical property data

1. Properties: Orange-red flaky crystals.

2. Density (g/mL, 25/4℃): 1.20

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

4. Melting point (ºC): 68

5. Boiling point (ºC, normal pressure): 293

6. Boiling point (ºC, 5.2kPa): Undetermined

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7. Refractive index: 1.6266

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

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

17. Explosion upper limit (%, V/V ): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol, ether and glacial acetic acid, insoluble in water.

Toxicological data

Low toxicity, LD50 (rat, oral) 1000mg/kg. Possibly carcinogenic.

Ecological data

It is extremely harmful to water and toxic to fish. Do not let the product enter the water body.

Molecular structure data

1. Molar refractive index: 58.85

2. Molar volume (cm³/mol): 178.1

3. Isotonic specific volume (90.2K ): 447.5

4. Surface tension (dyne/cm): 39.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 23.33

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 24.7

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 157

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 stereocenters of chemical bonds: 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. 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

It is derived from nitrobenzene according to the following reaction. Heat the nitrobenzene, methanol and sodium hydroxide solution to maintain 76°C, slowly add zinc powder while stirring, and keep stirring for 16 hours; then add zinc powder and keep the reaction for 48 hours. Filter while hot, cool, add 20% hydrochloric acid to the crude product and dissolve it at 70°C, then cool and filter, heat the crystals in a water bath at 70-80°C, let cool and filter, and finally obtain it by recrystallizing with ethanol and drying.

Purpose

Mainly used in organic synthesis, acaricides, manufacturing biphenyl dyes, and rubber accelerators.