|
Bolling_Point:
|
419.6±18.0 °C at 760 mmHg
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|
LogP:
|
2.31
|
|
More_Info:
|
['1 . Appearance 类White 结晶粉末。 ', '2 . Density（g/mL,25/4℃） Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）205-208 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa） Unknow ', '7 . Refractive index Unknow ', '8 . Flash point（ºC） 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 119 ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V） Unknow ', '19 . Solubility 易Soluble in Ethanol Ethyl ether ，能Soluble in 热苯，难Soluble in 冷Water ，Insoluble in 石油醚。']
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Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :6 ', '6. TPSA 531 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :193 ', '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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|
Melting_Point:
|
202-206 °C(lit.)
|
|
Vapor_Pressure:
|
0.0±1.0 mmHg at 25°C
|
|
Exact_Mass:
|
161.047684
|
|
MF:
|
C9H7NO2
|
|
Density:
|
1.4±0.1 g/cm3
|
|
Refractive_Index:
|
1.726
|
|
PSA:
|
53.09000
|
|
Flash_Point:
|
207.6±21.2 °C
|
|
Molecular_Structure:
|
['1. Molar refractive index 4545 ', '2. Molar volume 1144 ', '3. Parachor （902K）3328 ', '4. Surface tension 716 ', '5. Dielectric constant N/A ', '6. Polarizability 1802 ', '7. Single isotope mass 161047678 Da ', '8. Nominal mass 161 Da ', '9. Average mass 1611574 Da']
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|
FW:
|
161.157
|
