|
MF:
|
C5H6BrClN2O2
|
|
Bolling_Point:
|
232.7ºC at 760mmHg
|
|
Exact_Mass:
|
239.93000
|
|
More_Info:
|
['1 . Appearance 带有微弱的氯气气味的White or 黄White 粉末 ', '2 . Density（g/mL,0℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）160-164 ', '5 . Boiling point（ºC,Atmospheric pressure） ', '6 . Boiling point（ºC,KPa）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,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,20ºC）<01 ', '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 Water 中溶解度025%']
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|
Melting_Point:
|
160-164 °C(lit.)
|
|
PSA:
|
40.62000
|
|
Refractive_Index:
|
1.61
|
|
Density:
|
1.91g/cm3
|
|
Molecular_Structure:
|
['1. Molar refractive index 4371 ', '2. Molar volume 1259 ', '3. Parachor （902K）3516 ', '4. Surface tension 608 ', '5. Dielectric constant N/A ', '6. Polarizability 1732 ', '7. Single isotope mass 23993011 Da ', '8. Nominal mass 240 Da ', '9. Average mass 2414703 Da']
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|
Computational_Chemistry:
|
['1. XlogP :13 ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :N/A ', '6. TPSA 406 ', '7. Heavy Atom Count :11 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :231 ', '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']
|
|
FW:
|
241.47000
|
|
LogP:
|
1.36870
|
|
Vapor_Pressure:
|
0.0583mmHg at 25°C
|
