4-Nitro-o-phenylenediamine 4-nitro-1,2-phenylenediamine

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:99-56-9

MDL number:MFCD00007724

EINECS number:202-766-3

RTECS number:ST2975000

BRN number:608106

PubChem number:24886473

Physical property data

1. Properties: dark red needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 199-201

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

6. Boiling point (ºC, kPa): 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, 20.2ºC): 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, acetone and hydrochloric acid solutions, difficult to Dissolved in water.

Toxicological data

1. Acute toxicity: Rat oral LD5O: 681mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 41.27

2. Molar volume (cm³/mol): 105.8

3. Isotonic specific volume (90.2K ): 314.4

4. Surface tension (dyne/cm): 77.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.36

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 97.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 156

10.�Number of atomic stereocenters: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13 .Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store 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. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Heat a mixture of 23.8g 2,4-dinitroaniline, 240ml 95% ethanol and 120ml concentrated ammonia to 45°C, add hydrogen sulfide gas while stirring, and maintain the reaction at 45-55°C. After the reaction is completed, cool and precipitate 4-nitro-o-phenylenediamine. Dissolve the crude product obtained by filtration in hydrochloric acid, add activated carbon to decolorize, filter while hot, neutralize the filtrate with concentrated ammonia, filter, wash with water, and dry to obtain the finished product, with a yield of 52-58%.

Purpose

Mainly used for synthesizing drugs, synthetic pigments, dyes, etc.