Tetrabromocatechol
Structural formula
| Business number | 053R |
|---|---|
| Molecular formula | C6H2Br4O2 |
| Molecular weight | 425.7 |
| label |
Tetrabromopyrocatechol, C6Br4-1,2-(OH)2 |
Numbering system
CAS number:488-47-1
MDL number:MFCD00002189
EINECS number:207-678-9
RTECS number:UX2430000
BRN number:2051548
PubChem number:24900227
Physical property data
1. Character: Undetermined
2. Density (g/ m3,25/4℃): Undetermined
3. Relative vapor density (g/cm3,AIR=1): Undetermined
4. Melting point (ºC):189-193
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive index: Undetermined
8. Flash Point (ºF): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. saturated vapor pressure (kPa,60ºC) : Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/water) distribution coefficient Log value: Undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: mice intravenously LD50: 42mg/kg, except No details other than lethal dose;
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1、 Molar refractive index:60.77
2、 Molar Volume（m3/mol)：151.0
3、 Isotonic specific volume (90.2K):439.2
4、 Surface tension（dyne/cm）：71.5
5、 Polarizability(10-24cm3）：24.09
Compute chemical data
1. Hydrophobic parameters Calculate the reference value (XlogP):4
2. Hydrogen Bonding Number of donors: 2
3. Number of hydrogen bond acceptors:2
4. Rotatable Number of chemical bonds: 0
5. Interchange Number of isomers: 4
6. Topological molecules Polar surface area (TPSA):40.5
7. Heavy Atom Quantity: 12
8. Surface Charge ：0
9. Complexity :150
10. Isotope atomic number:0
11. Determine the number of atomic stereocenters:0
12. Uncertain number of atomic stereocenters:0
13. Determine the number of stereocenters of chemical bonds:0
14. Uncertain number of chemical bond stereocenters:0
15. Number of covalent bond units: 1
Properties and stability
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
Storage method
Keep sealed and placed in a ventilated, dry environment
Synthesis method
None
Purpose
None
