5-Chloro-2-methoxyaniline

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:95-03-4

MDL number:MFCD00007777

EINECS number:202-385-2

RTECS number:None

BRN number:879161

PubChem number:24854029

Physical property data

1. Properties: needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 84

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

6. Boiling point (ºC, 1.03KPa): 135

7. Refractive index: Undetermined

8. Flash point (ºC): 136

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol and ether, and can evaporate with steam.

Toxicological data

None

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 42.06

2. Molar volume (cm³/mol): 127.6

3. Isotonic specific volume (90.2K ): 325.6

4. Surface tension (dyne/cm): 42.3

5. Polarizability (10-24cm3): 16.67

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 35.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 110

10 , Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

It is obtained by methoxylation and reduction of 2,5-dichloronitrobenzene.

(1) Methoxylation Add 1400kg of molten 2,5-dichloronitrobenzene and 775L of methanol into the reactor and start stirring. At around 55ºC, when the temperature starts to drop, heat to 70ºC. Within 17 hours, 2615L of methanol solution containing 11% sodium hydroxide was added quickly and then slowly. The reaction temperature gradually increased from 70ºC to 85ºC. After the addition was completed, it was kept at 85ºC for 6 hours. For sampling and verification, it is required that the alkali content is ≤0.1%, the phenol content is ≤0.4%, and the melting point is ≥92.5ºC to be qualified. Then evaporate the methanol, add water, stop stirring, let it stand for stratification, and then suck the lower layer material into the reduction metering tank. The yield is 95%.

(2) Reduction Add 5800L of 17.5% sodium sulfide into the reduction kettle, heat to 106ºC, slowly add the methoxylation material while stirring within 1.5 hours, and keep the reactants boiling and refluxing. After the addition is completed, continue to reflux in the kettle for 2.5 hours, then add 1000L of water, cool to 95ºC, and let stand for 30 to 45 minutes. Place the lower material in an iron plate, cool, and agglomerate to obtain a rough finished product.

Purpose

Dye intermediates. The crude product is decolorized with hydrochloride, activated carbon, and salted out with salt to obtain the bright red base RC.

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