p-Nitroacetanilide p-Nitroacetanilide

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:104-04-1

MDL number:MFCD00007303

EINECS number:203-169-0

RTECS number:AE5075000

BRN number:2211962

PubChem ID:None

Physical property data

1. Character: White prismatic crystal

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 213-215

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

6 . Boiling point (ºC, 1.06×10-3kPa): 100

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC) : Undetermined

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) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19 . Solubility: Soluble in hot water, alcohol, ether, soluble in potassium hydroxide solution to turn orange, almost insoluble in cold water.

Toxicological data

Acute toxicity: rat peritoneal cavity LDLo: 500mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 47.07

2. Molar volume (cm³/mol): 134.3

3. Isotonic specific volume (90.2K): 366.4

4. Surface tension (dyne/cm) 55.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.66

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: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 74.9

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 204

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

Store 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 nitration of acetanilide. Add 675kg of 98% sulfuric acid into the nitrification pot, stir, and add 225kg of 99% acetanilide at 20-25°C within 2-2.5 hours. After all is dissolved, cool down to 7°C and add mixed acid (made up of 63kg water, 60kg 98% sulfuric acid and 107kg 96% nitric acid) dropwise at 4-7°C for about 20 hours. After the dropwise addition is completed, dilute it in 4000L ice water and let it stand for 1 hour. Separate the waste acid in the upper layer by siphoning, filter the material in the lower layer, and wash it with water until neutral to obtain 4-nitroacetanilide. Another preparation method is to use p-nitroaniline through acetylation.

Purpose

Used as an intermediate for drugs and dyes.