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Exact_Mass:
|
148.027283
|
|
MF:
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C7H4N2O2
|
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Refractive_Index:
|
1.623
|
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Density:
|
1.5±0.1 g/cm3
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|
More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mLat 25°C）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）232-235 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,760mmHg）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,37ºC）Unknow ', '12 . Saturated vapor pressure（kPa,1144 ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（MPa）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']
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Molecular_Structure:
|
['1. Molar refractive index 3551 ', '2. Molar volume 1007 ', '3. Parachor （902K）2865 ', '4. Surface tension 654 ', '5. Dielectric constant N/A ', '6. Polarizability 1407 ', '7. Single isotope mass 148027277Da ', '8. Nominal mass 148Da ', '9. Average mass 1481189Da']
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|
PSA:
|
59.06000
|
|
Computational_Chemistry:
|
['1 . XlogP -04 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 3 ', '4 . Rotatable Bond Count 0 ', '5 . Isotope Atom Count 3 ', '6 . TPSA 591 ', '7 . Heavy Atom Count 11 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 215 ', '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:
|
232-235ºC(lit.)
|
|
LogP:
|
-0.34
|
|
FW:
|
148.119
|
