|
Refractive_Index:
|
1.4575 (20ºC)
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|
Flash_Point:
|
>100°C
|
|
LogP:
|
2.29820
|
|
Water_Solubility:
|
40 g/L (25 ºC)
|
|
FW:
|
394.308
|
|
PSA:
|
55.92000
|
|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :2 ', '5. Isotope Atom Count :13 ', '6. TPSA 559 ', '7. Heavy Atom Count :25 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :419 ', '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']
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|
Melting_Point:
|
260-262 °C (dec.)(lit.)
|
|
MF:
|
C21H20BrN3
|
|
Exact_Mass:
|
393.084045
|
|
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 393084053 Da ', '8. Nominal mass 393 Da ', '9. Average mass 3943076 Da']
|
|
More_Info:
|
['1 . Appearance 无气味深红色粉末 2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）260-262 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,1mmHg）Unknow ', '7 . Refractive index（n20/D）Unknow ', '8 . Flash point（ºC）>100 ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,20ºC）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 Soluble in Water ']
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