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Molecular_Structure:
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['五分子性质数据 ', '1 . Molar refractive index 5284 ', '2 . Molar volume （m3/mol）1525 ', '3 . Parachor （902K）4003 ', '4 . Surface tension 473 ', '5 . Dielectric constant N/A ', '6 偶极距（10 -24cm 3）N/A ', '7 . Polarizability 2095']
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Flash_Point:
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167.5ºC
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Refractive_Index:
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1.609
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FW:
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228.08600
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Density:
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1.494g/cm3
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Bolling_Point:
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353.3ºC at 760 mmHg
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Computational_Chemistry:
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['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :1 ', '4. Rotatable Bond Count :2 ', '5. Isotope Atom Count :3 ', '6. TPSA 291 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :155 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :1 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
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LogP:
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2.48150
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Melting_Point:
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98-102ºC(lit.)
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PSA:
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29.10000
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MF:
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C9H10BrNO
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More_Info:
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['1 . Appearance Unknow ', '2 . Density（g/mL 25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºCAtmospheric pressure）98-102 ', '5 . Boiling point（ºC，19mmHg）186 ', '6 . Boiling point（ºC,52kPa）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（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 （25℃）Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility (mg/mL) Unknow']
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Exact_Mass:
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226.99500
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