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MF:
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C7H9ClN2O
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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 172040341 Da ', '8. Nominal mass 172 Da ', '9. Average mass 1726122 Da']
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Exact_Mass:
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172.040344
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More_Info:
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['1 . Appearance White 晶体。 ', '2 . Density（g/mL,25℃）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,23mmHg）Unknow ', '7 . Refractive index(n 20/D) Unknow ', '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']
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FW:
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172.612
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Computational_Chemistry:
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['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :2 ', '6. TPSA 47 ', '7. Heavy Atom Count :11 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :136 ', '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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PSA:
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46.97000
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