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MF:
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C7H7NO
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Water_Solubility:
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1.35 g/100 mL (20 ºC)
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Bolling_Point:
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221.5±23.0 °C at 760 mmHg
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Exact_Mass:
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121.052765
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More_Info:
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['1 . Appearance Colourless 结晶。 ', '2 . Density（g/mL,25/4℃）112 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）125-128 ', '5 . Boiling point（ºC,Atmospheric pressure）290 ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）180 ', '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 Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility 1g Product Soluble in 33ml吡啶6ml Ethanol 74ml冷Water ，较多Soluble in 沸Water ，Soluble in 热苯，微Soluble in Ethyl ether 。Soluble in 氨中形成少量苄腈。']
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Melting_Point:
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125-128 °C(lit.)
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PSA:
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43.09000
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Flash_Point:
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87.8±22.6 °C
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Refractive_Index:
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1.547
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Density:
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1.1±0.1 g/cm3
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Molecular_Structure:
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['1. Molar refractive index 3518 ', '2. Molar volume 1081 ', '3. Parachor （902K）2817 ', '4. Surface tension 460 ', '5. Dielectric constant N/A ', '6. Polarizability 1394 ', '7. Single isotope mass 121052764 Da ', '8. Nominal mass 121 Da ', '9. Average mass 1211366 Da']
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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 :1 ', '5. Isotope Atom Count :2 ', '6. TPSA 431 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :106 ', '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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FW:
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121.137
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LogP:
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0.84
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Vapor_Pressure:
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0.1±0.5 mmHg at 25°C
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