|
PSA:
|
17.07000
|
|
Bolling_Point:
|
254.1±20.0 °C at 760 mmHg
|
|
Molecular_Structure:
|
['1 . Molar refractive index 4552 ', '2 . Molar volume 1335 ', '3 . Parachor （902K）3404 ', '4 . Surface tension 422 ', '5 . Dielectric constant ', '6 偶极距（10-24cm3） ', '7 . Polarizability 1804']
|
|
LogP:
|
2.91
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）30-35°C ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºF）>230°F ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
|
|
MF:
|
C8H7BrO
|
|
Computational_Chemistry:
|
['1. XlogP :24 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :1 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :5 ', '6. TPSA 171 ', '7. Heavy Atom Count :10 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :124 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
|
|
Melting_Point:
|
30-35 °C(lit.)
|
|
Refractive_Index:
|
1.597
|
|
Flash_Point:
|
90.2±9.1 °C
|
|
FW:
|
199.045
|
|
Exact_Mass:
|
197.968018
|
|
Vapor_Pressure:
|
0.0±0.5 mmHg at 25°C
|
|
Density:
|
1.5±0.1 g/cm3
|
