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Molecular_Structure:
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['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 460118069 Da ', '8. Nominal mass 460 Da ', '9. Average mass 461001 Da']
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LogP:
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3.89590
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Flash_Point:
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76 °F
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Refractive_Index:
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n20/D 1.387(lit.)
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FW:
|
461.001
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Density:
|
0.986 g/mL at 25 °C(lit.)
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Bolling_Point:
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134 °C(lit.)
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Computational_Chemistry:
|
['1 . XlogP ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 6 ', '4 . Rotatable Bond Count 8 ', '5 . Isotope Atom Count 2 ', '6 . TPSA 777 ', '7 . Heavy Atom Count 31 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 526 ', '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:
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−69 °C(lit.)
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|
PSA:
|
89.61000
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MF:
|
C22H22ClKN6O
|
|
More_Info:
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['1 . Appearance 亮Yellow Solid 。 ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）1835~1845 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,KPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（Pa,20ºC）Unknow ', '12 . Saturated vapor pressure（KPa,20ºC）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']
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|
Vapor_Pressure:
|
1.55E-19mmHg at 25°C
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|
Exact_Mass:
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460.118073
|
