4-Bromoacetanilide 4-Bromoacetanilide

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:103-88-8

MDL number:MFCD00000092

EINECS number:203-154-9

RTECS number:AD9625000

BRN number:2208091

PubChem number:24849944

Physical property data

1. Properties: light yellow crystal or powder.

2. Density (g/mL, 25/4℃): 1.72

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

4. Melting point (ºC): 168℃ (soften first)

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

6. Boiling point (ºC, 5.2kPa ): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

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) partition coefficient: Undetermined

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

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

19. Solubility: Soluble in benzene, chloroform and Ethyl acetate is slightly soluble in ethanol, slightly soluble in hot water, and almost insoluble in cold water.

Toxicological data

Acute toxicity: Rat oral LD: >500mg/kg;Mouse peritoneal cavity LD50: 250mg/kg;

Ecological data

Usually not harmful to water.

Molecular structure data

1. Molar refractive index: 48.21

2. Molar volume (cm³/mol): 138.7

3. Isotonic specific volume (90.2K ): 361.5

4. Surface tension (dyne/cm): 46.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.11

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 141

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.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly 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

It is obtained by bromination of acetanilide. Dissolve acetanilide in ethanol, cool to about 10℃, slowly add bromine, control the temperature at 20-25℃, complete the addition in about 1.5-2h, stir for another 0.5h, leave it for one day, and then pour into the sodium bisulfite solution medium, filtered, washed with water, and then recrystallized with ethanol to obtain the finished product.

Purpose

Organic synthesis intermediates.