3-Bromobenzanthrone 3-Bromobenzanthrone
Structural formula
| Business number | 01SM |
|---|---|
| Molecular formula | C17H9BrO |
| Molecular weight | 309.16 |
| label |
None |
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.