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Molecular_Structure:
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['1 疏水参数计算参考值（XlogP）25 ', '2 氢键供体数量0 ', '3 氢键受体数量3 ', '4 可旋转化学键数量0 ', '5 拓扑分子极性表面积（TPSA）0 ', '6 重原子数量9 ', '7 表面电荷-1 ', '8 复杂度971 ', '9 同位素原子数量0 ', '10 确定原子立构中心数量0 ', '11 不确定原子立构中心数量0 ', '12 确定化学键立构中心数量0 ', '13 不确定化学键立构中心数量0 ', '14 共价键单元数量1']
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Flash_Point:
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57.7±10.0 °C
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Refractive_Index:
|
1.535
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|
FW:
|
146.158
|
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Density:
|
1.3±0.1 g/cm3
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|
Bolling_Point:
|
165.0±20.0 °C at 760 mmHg
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Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :3 ', '6. TPSA 1 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :971 ', '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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|
LogP:
|
2.76
|
|
Melting_Point:
|
34 °C
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PSA:
|
38.80000
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MF:
|
C6H4F2S
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|
More_Info:
|
['1 . Appearance :Colourless Liquid ', '2 . Density（g/mL,25/4℃）1323 ', '3 . Relative vapor density（g/mL,Atmosphere =1）无可用 ', '4 . Melting point（ºC）34 ', '5 . Boiling point（ºC,Atmospheric pressure）169-170 ', '6 . Boiling point（ºC,52kPa）无可用 ', '7 . Refractive index1528 ', '8 . Flash point（ºC）49 ', '9 . Specific rotation（º）无可用 ', '10 . Spontaneous ignition point or ignition temperature（ºC）无可用 ', '11 . Vapor pressure（kPa,25ºC）无可用 ', '12 . Saturated vapor pressure（kPa,60ºC）无可用 ', '13 . Combustion heat（KJ/mol）无可用 ', '14 . Critical temperature（ºC）无可用 ', '15 . Critical pressure（KPa）无可用 ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient 无可用 ', '17 . Upper limit of explosion（%,V/V）无可用 ', '18 . Lower limit of explosion（%,V/V）无可用 ', '19 . Solubility 无可用']
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Vapor_Pressure:
|
2.5±0.3 mmHg at 25°C
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|
Exact_Mass:
|
146.000183
|
