3-Bromobenzanthrone 3-Bromobenzanthrone

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:81-96-9

MDL number:MFCD00021094

EINECS number:201-390-7

RTECS number:CX5077000

BRN number:1975512

PubChem ID:None

Physical property data

1. Properties: yellow needle-like crystals

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 155-160

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific optical rotation (º): Uncertain

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

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

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: Insoluble in water, soluble in concentrated sulfuric acid.

Toxicological data

1. Acute toxicity:

Rat abdominal LD50: 2,400 mg/kg;

Mouse abdominal LD50: 300 mg/kg

2. Subacute toxicity: rat caliber TDL0: 24 gm/kg/30D-I

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 84.07

2. Molar volume (cm³/mol): 212.8

3. Isotonic specific volume (90.2K ): 585.6

4. Surface tension (dyne/cm): 57.2

5. Polarizability (10^-24cm³): 3.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 380

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.Quantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Toxic. Contact with skin can cause allergies, dermatitis, eczema or dark spots.

Storage method

This product should be kept sealed.

Synthesis method

The bromination of benzanthrone and bromine yields 3-bromobenzenanthrone. Add sodium hypochlorite to make the most of the bromine. Add sodium sulfite to remove excess bromine. Add 750~800L water, 127kg, 30% hydrochloric acid, 190kg benzanthrone, 4kg chlorobenzene and 63kg bromine into the bromination reaction kettle. Raise the temperature to 70~75℃ within 30~40min and keep warm for 1.5h. Then add 10% sodium hypochlorite solution (234kg) over 1.5~2h and stir for 1h. Measure the melting point and reach 150℃ as the end point. Add sodium sulfite solution to remove excess bromine. Cool, filter, wash with water until neutral, and dry to obtain about 200kg of 3-bromobenthrone.

Purpose

Dye intermediates. Used for vat gray 3T, vat olive green B, vat blue and other vat dyes.