|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :9 ', '5. Isotope Atom Count :N/A ', '6. TPSA 92 ', '7. Heavy Atom Count :32 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :433 ', '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 :2']
|
|
Molecular_Structure:
|
['1. Molar refractive index N/A ', '2. Molar volume N/A ', '3. Parachor （902K）N/A ', '4. Surface tension N/A ', '5. Dielectric constant N/A ', '6. Polarizability N/A ', '7. Single isotope mass 504121757 Da ', '8. Nominal mass 504 Da ', '9. Average mass 5054257 Da']
|
|
LogP:
|
3.36360
|
|
Melting_Point:
|
195-198ºC(lit.)
|
|
FW:
|
505.42600
|
|
PSA:
|
22.82000
|
|
MF:
|
C29H30BrOP
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL, 25 ℃ ）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）195-198 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC 3mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºF）Unknow ', '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']
|
|
Exact_Mass:
|
504.12200
|
