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Molecular_Structure:
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['1 . Molar refractive index 3623 ', '2 . Molar volume 965 ', '3 . Parachor （902K）2857 ', '4 . Surface tension 766 ', '5 . Dielectric constant ', '6 偶极距（10-24cm3） ', '7 . Polarizability 1436']
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|
LogP:
|
0.01
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|
Flash_Point:
|
230.1±21.8 °C
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|
Refractive_Index:
|
1.674
|
|
FW:
|
138.124
|
|
Density:
|
1.4±0.1 g/cm3
|
|
Bolling_Point:
|
456.9±20.0 °C at 760 mmHg
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|
Melting_Point:
|
226-228 °C(lit.)
|
|
Computational_Chemistry:
|
['1. XlogP :0 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :2 ', '5. Isotope Atom Count :4 ', '6. TPSA 66 ', '7. Heavy Atom Count :10 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :156 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :1 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
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|
Water_Solubility:
|
SLIGHTLY SOLUBLE
|
|
PSA:
|
65.98000
|
|
MF:
|
C6H6N2O2
|
|
More_Info:
|
['1 . Appearance Colourless 针状or 棱柱状结晶。 ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）231（无Water 物），225（含Water 物） ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC, mmHg）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（mmHg,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa, ºC）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 热Water and 热丙酮，Insoluble in Ethanol and Ethyl ether 。']
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|
Vapor_Pressure:
|
0.0±1.2 mmHg at 25°C
|
|
Exact_Mass:
|
138.042923
|
