p-Bromoacetophenone p-Bromoacetophenone

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:99-90-1

MDL number:MFCD00000105

EINECS number:202-799-3

RTECS number:AM6950000

BRN number:386015

PubChem number:24850825

Physical property data

1. Properties: White flaky crystals.

2. Density (g/mL, 25℃): 1.647

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

4. Melting point (ºC): 50-52

5. Boiling point (ºC, normal pressure): 255

6. Boiling point (ºC, 45mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20 ºC): Not determined

12. Saturated 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) distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in ethanol, ether, glacial acetic acid, benzene, carbon disulfide and petroleum ether, insoluble in water. Easily evaporates with water vapor.

Toxicological data

None yet

生�Academic data

Generally speaking it is not harmful to water.

Molecular structure data

1. Molar refractive index: 43.97

2. Molar volume (cm³/mol): 137.1

3. Isotonic specific volume (90.2K ): 342.9

4. Surface tension (dyne/cm): 39.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.43

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 125

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 oxidants and alkali.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, strong bases, etc., 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

It is derived from the reaction of bromobenzene and acetic anhydride in the presence of aluminum trichloride. Add bromobenzene and dry carbon disulfide into the reactor, add powdered anhydrous aluminum trichloride, heat until reflux begins, stop heating, add acetic anhydride dropwise, reflux again for 1 hour after addition, steam out the carbon disulfide, and remove it while it is hot. The reactants are poured into a mixture of hydrochloric acid ice and water, filtered to dryness, and distilled under reduced pressure to obtain the finished product.

Purpose

Organic synthesis intermediates. Used in dyes, medicines and reagents. ​