|
FW:
|
434.812
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MF:
|
C13H15ClN6O7S
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Refractive_Index:
|
1.663
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Exact_Mass:
|
434.041138
|
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PSA:
|
172.01000
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Computational_Chemistry:
|
['1. XlogP :13 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :10 ', '4. Rotatable Bond Count :7 ', '5. Isotope Atom Count :5 ', '6. TPSA 172 ', '7. Heavy Atom Count :28 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :665 ', '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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Density:
|
1.7±0.1 g/cm3
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|
LogP:
|
1.69
|
|
Melting_Point:
|
175-177°C
|
|
Molecular_Structure:
|
['1. Molar refractive index 9607 ', '2. Molar volume 2592 ', '3. Parachor （902K）7283 ', '4. Surface tension 622 ', '5. Dielectric constant N/A ', '6. Polarizability 3808 ', '7. Single isotope mass 434041145 Da ', '8. Nominal mass 434 Da ', '9. Average mass 4348122 Da']
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More_Info:
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['1 . Appearance White 无味Solid ', '2 . Density（g/mL,20℃）1618 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）1755-1772 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，1mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）Unknow ', '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,25ºC）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 -0019 ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Insoluble in Water ']
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