|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :1 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :N/A ', '6. TPSA 39 ', '7. Heavy Atom Count :14 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :141 ', '10. Isotope Atom Count :3 ', '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']
|
|
Molecular_Structure:
|
['1 疏水参数计算参考值（XlogP） ', '2 氢键供体数量0 ', '3 氢键受体数量1 ', '4 可旋转化学键数量1 ', '5 互变异构体数量 ', '6 拓扑分子极性表面积（TPSA）39 ', '7 重原子数量14 ', '8 表面电荷0 ', '9 复杂度141 ', '10同位素原子数量3 ', '11确定原子立构中心数量0 ', '12不确定原子立构中心数量0 ', '13确定化学键立构中心数量0 ', '14不确定化学键立构中心数量0 ', '15共价键单元数量2']
|
|
Melting_Point:
|
168-169ºC(lit.)
|
|
FW:
|
300.15300
|
|
PSA:
|
3.88000
|
|
MF:
|
C12H9D3IN
|
|
More_Info:
|
['1 . Appearance Unknow ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）168-169 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，03mmHg）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 Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
|
|
Exact_Mass:
|
300.02000
|
