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MF:
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C6H6BrNO
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Density:
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1.7±0.1 g/cm3
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Computational_Chemistry:
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['1. XlogP :1 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :2 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :N/A ', '6. TPSA 331 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :891 ', '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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More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）75 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '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（Pa,20ºC）Unknow ', '12 . Saturated vapor pressure（KPa,20ºC）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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Exact_Mass:
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186.963272
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Vapor_Pressure:
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0.0±0.7 mmHg at 25°C
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Flash_Point:
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139.7±23.7 °C
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PSA:
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33.12000
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Molecular_Structure:
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['1. Molar refractive index 3848 ', '2. Molar volume 1126 ', '3. Parachor （902K）3054 ', '4. Surface tension 54 ', '5. Dielectric constant N/A ', '6. Polarizability 1525 ', '7. Single isotope mass 186963269 Da ', '8. Nominal mass 187 Da ', '9. Average mass 1880219 Da']
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LogP:
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0.35
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Melting_Point:
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75ºC
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Bolling_Point:
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307.4±27.0 °C at 760 mmHg
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FW:
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188.022
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Refractive_Index:
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1.599
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