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LogP:
|
0.42400
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|
MF:
|
C11H16BNO3
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|
Exact_Mass:
|
221.12200
|
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More_Info:
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['1 . Appearance White 粉末 ', '2 . Density（g/mL20 ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）268-271 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC60mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºF）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,）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 Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
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|
PSA:
|
69.56000
|
|
Refractive_Index:
|
1.532
|
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Density:
|
1.13g/cm3
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|
Molecular_Structure:
|
['1. Molar refractive index 602 ', '2. Molar volume 1941 ', '3. Parachor （902K）4999 ', '4. Surface tension 439 ', '5. Dielectric constant N/A ', '6. Polarizability 2386 ', '7. Single isotope mass 221122324 Da ', '8. Nominal mass 221 Da ', '9. Average mass 2210606 Da']
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FW:
|
221.06100
|
|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :3 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :3 ', '5. Isotope Atom Count :2 ', '6. TPSA 696 ', '7. Heavy Atom Count :16 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :250 ', '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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