2,6-Dichloro-4-nitroaniline 2,6-Dichloro-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:99-30-9

MDL number:MFCD00007677

EINECS number:202-746-4

RTECS number:BX2975000

BRN number:1459581

PubChem number:24862145

Physical property data

1. Properties: Yellow needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 189~190

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: Hardly soluble in water, easily soluble in ethanol, The solubility in acetone, chloroform, and ethyl acetate are 3.4%, 1.2%, and 1.9% respectively.

Toxicological data

Toxic, acute oral LD50 in mice: 3603mg/kg.

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 46.82

2. Molar volume (cm³/mol): 127.4

3. Isotonic specific volume (90.2K ): 360.3

4. Surface tension (dyne/cm): 63.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.56

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 71.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 173

10. IsotopesNumber of atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds Number of stereocenters: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants, strong acids, acid anhydrides, and acid chlorides.

Operators should wear protective equipment.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acids, acid anhydrides and acid chlorides, 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

There are mainly the following methods: chlorination of p-nitroaniline in hydrochloric acid-glacial acetic acid; chlorination of 2-sulfonate-4-nitroaniline; chlorination of p-nitroaniline in dilute hydrochloric acid and sodium hypochlorite; p-nitroaniline reacts in hydrogen peroxide and hydrochloric acid; p-nitroaniline is first sulfonated and then chlorinated in concentrated sulfuric acid; p-nitroaniline reacts with sodium chlorate in concentrated hydrochloric acid.

Purpose

Dye intermediates. Mainly used to produce disperse dyes such as dispersed yellow-brown 3GL, dispersed yellow-brown 2RFL, dispersed brown 3R, dispersed orange S-4RL, dispersed blue S-BBL, dispersed yellow-brown SE-4BR, dispersed yellow-brown H-2RL, and coloring powder 0 -11 and other dyes.