N-Methyl-4-nitroaniline N-Methyl-4-nitroaniline

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:100-15-2

MDL number:MFCD00007305

EINECS number:202-823-2

RTECS number:None

BRN number:637920

PubChem ID:None

Physical property data

1. Properties: Brown-yellow prismatic crystals with purple light.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): 5.25

4. Melting point (ºC): 149-151

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

6. Boiling point (ºC, 0.6mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 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: Easily soluble in acetone, benzene, slightly soluble in ethanol ,Insoluble in water.

Toxicological data

None yet

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: 42.40

2. Molar volume (cm³/mol): 120.7

3. Isotonic specific volume (90.2K ): 321.6

4. Surface tension (dyne/cm): 50.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.81

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: none

6. Topological molecule polar surface area 57.8

7.Heavy atoms�Mass: 11

8. Surface charge: 0

9. Complexity: 136

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 oxidizing agents.

Storage method

Store in a cool, dry, well-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 prepared from p-nitroacetanilide, methyl iodide and ethanol. Mix acetone, p-nitroacetanilide, and potassium hydroxide and heat to reflux, and add dropwise the acetone solution of methyl iodide. After the addition is complete, continue to reflux for 4 hours. Leave it overnight, recover acetone and precipitate crystals, let it cool to wash away the alkalinity, and wash with ethanol to obtain N-methyl p-nitroacetanilide. Then mix it with ethanol and hydrochloric acid, heat to reflux for 8 hours, recover ethyl acetate and ethanol, dilute with water, wash away the acidity, and dry to obtain the crude product. Dissolve the crude product with acetone, filter, and recover the acetone to precipitate and crystallize to obtain the finished product.

Purpose

Used in organic synthesis, dye intermediates.