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Exact_Mass:
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218.96400
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MF:
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C5H6BrN3O2
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Density:
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1.868 g/cm3
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FW:
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220.02400
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More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）＞300 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）不适用的 ', '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']
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PSA:
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80.88000
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Molecular_Structure:
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['1. Molar refractive index 4126 ', '2. Molar volume 1177 ', '3. Parachor （902K）3282 ', '4. Surface tension 604 ', '5. Dielectric constant N/A ', '6. Polarizability 1635 ', '7. Single isotope mass 218964331 Da ', '8. Nominal mass 219 Da ', '9. Average mass 220024 Da']
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Computational_Chemistry:
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['1 . XlogP 0 ', '2 . Hydrogen Bond Donor Count 2 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 0 ', '5 . Isotope Atom Count 8 ', '6 . TPSA 754 ', '7 . Heavy Atom Count 11 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 261 ', '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']
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Melting_Point:
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>300°C
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