2,5-Dimethoxyaniline 2,5-Dimethoxyaniline

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:102-56-7

MDL number:MFCD00008368

EINECS number:203-040-9

RTECS number:BX4375000

BRN number:776823

PubChem number:24847125

Physical property data

1. Properties: gray flaky solid.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 69~73

5. Boiling point (ºC, partially decomposed): 270

6. Boiling point (ºC, 7mmHg): 140

7. Refractive index: Undetermined

8. Flash point (ºC): 130

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 40ºC): 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) partition coefficient: Undetermined

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

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

19. Solubility: Insoluble in cold water, soluble in organic solvents and hot water.

Toxicological data

Acute toxicity: Oral LD50 in mice: 120mg/kg; Oral LD50 in wild birds: 100mg/kg.

Main irritant effects:

On skin: May cause inflammation.

On eyes: May cause irritation.

Sensitization: No known sensitizing effects.

Toxic, irritating skin and mucous membranes, and can cause allergies.

Ecological data

General Notes

Do not allow this product to come into contact with groundwater, waterways or sewage systems.

Water hazard class 2 (German Regulation) (self-assessment via list) The substance is hazardous to water.

Even small amounts of product seeping into the ground can pose a hazard to drinking water

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 43.84

2. Molar volume��cm³/mol): 139.7

3. Isotonic specific volume (90.2K): 346.4

4. Surface tension (dyne/cm): 37.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.38

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 44.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 119

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. The color turns darker when exposed to light. Alkaline. This product is highly toxic, irritates skin and mucous membranes, and can cause allergies.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Protect from direct sunlight. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Hydroquinone is dissolved in liquid alkali to form hydroquinone sodium salt. Hydroquinone sodium salt and methyl chloride react at 75-120℃ and 1.3-1.7MPa pressure to generate p-dimethoxybenzene, which is then nitrated with nitric acid to generate 2,5-dimethoxynitrobenzene. It is reduced with sodium polysulfide and finally obtained by cooling, filtering and washing with water.

Purpose

Mainly used as an intermediate for the preparation of ice dye black salt K. It is also used as an intermediate for medicines and pesticides, and for the preparation of antioxidants, etc.