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PSA:
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216.57000
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MF:
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C16H9ClN2Na2O9S2
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Exact_Mass:
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517.923340
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LogP:
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4.99520
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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 517923338 Da ', '8. Nominal mass 518 Da ', '9. Average mass 5188132 Da']
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FW:
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518.813
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More_Info:
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['1 . Appearance 深红色粉末。 ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '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）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 Soluble in Water 呈品红色，Soluble in 溶纤素，稍Soluble in Ethanol 。在浓硫酸中呈溶蓝色，稀释后呈品红色；在浓硝酸中呈棕光红色溶注估烧碱液中呈红光蓝色溶液。其Water 溶液，加浓盐酸呈品红色；加浓氢氧化钠呈蓝色。染色时遇铜铁，色光变化大。Water 中溶解度（80℃）50g/L。']
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Computational_Chemistry:
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['1 . XlogP 17 ', '2 . Hydrogen Bond Donor Count 3 ', '3 . Hydrogen Bond Acceptor Count 11 ', '4 . Rotatable Bond Count 2 ', '5 . Isotope Atom Count 89 ', '6 . TPSA 196 ', '7 . Heavy Atom Count 30 ', '8 . Topological Polar Surface Area -2 ', '9 . Complexity 941 ', '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 1 ', '15 . Covalently-Bonded Unit Count 1']
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