|
Computational_Chemistry:
|
['1. XlogP :2 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :N/A ', '6. TPSA 26 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :991 ', '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']
|
|
Flash_Point:
|
91.8±21.8 °C
|
|
More_Info:
|
['1 . Appearance Unknow。 ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）43-47 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,23mmHg）154 ', '7 . Refractive index(n 20/D) Unknow ', '8 . Flash point（ºF）230 ', '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']
|
|
PSA:
|
26.02000
|
|
Vapor_Pressure:
|
0.1±0.5 mmHg at 25°C
|
|
Density:
|
1.7±0.1 g/cm3
|
|
Refractive_Index:
|
1.597
|
|
FW:
|
190.013
|
|
LogP:
|
2.58
|
|
Bolling_Point:
|
228.2±20.0 °C at 760 mmHg
|
|
Exact_Mass:
|
188.958939
|
|
MF:
|
C6H5BrFN
|
|
Melting_Point:
|
43-47 °C(lit.)
|
|
Molecular_Structure:
|
[' . Molar refractive index 3817 ', '2 . Molar volume （m3/mol）1121 ', '3 . Parachor （902K）2907 ', '4 . Surface tension 452 ', '5 . Dielectric constant 不可用 ', '6 偶极距（10 -24cm 3）不可用 ', '7 . Polarizability 1513']
|
