1,5-Dichloroanthraquinone 1,5-Dichloroanthraquinone

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:82-46-2

MDL number:MFCD00001190

EINECS number:201-424-0

RTECS number:CB6495000

BRN number:402592

PubChem number:24893947

Physical property data

1. Character: yellow crystal

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 245

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

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Ratio Optical rotation (º): Uncertain

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

11. Vapor pressure (kPa, 25ºC): Uncertain

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12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC ): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

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

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: soluble Insoluble in nitrobenzene, anisole and benzyl alcohol, insoluble in alcohol, acetic acid, benzene and toluene.

Toxicological data

Neurotoxicity: Rabbit eye test: 500 mg/24HREACTION;

Ecological data

None

Molecular structure data

1. Molar refractive index: 68.45

2. Molar volume (cm³/mol): 182.9

3. Isotonic specific volume (90.2K): 509.1

4. Surface tension (dyne/cm): 59.9

5. Polarizability (10-24cm3): 27.13

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area34.1

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 346

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored sealed and protected from light.

Synthesis method

The chlorination method is mainly used, using sodium 1,5-anthraquinone disulfonate as the raw material, adding sodium chlorate to the hydrochloric acid solution for chlorination reaction, and then filtering, washing and drying it.

First add water and anthraquinone-1,5-disulfonic acid sodium salt into the reaction kettle, stir well, then add 30% hydrochloric acid, raise the temperature to 94~95ºC, and slowly add 8% chloric acid sodium solution. After the addition is completed, test the end point, take a sample and filter it while it is hot, and the end point is if there is no precipitation after the filtrate is cooled. Cool to below 60ºC, filter, wash until neutral, and dry to obtain 1,5-dichloroanthraquinone.

Purpose

As a dye intermediate. Used to synthesize disperse blue 2BLN.