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5070-13-3

二(对硝基苯)碳酸酯(5070-13-3)红外图谱(IR2)

分子式:C13H8N2O7

分子量: 304.21

InChI:InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H

InChIKey: ACBQROXDOHKANW-UHFFFAOYSA-N

Smiles:C(OC1=CC=C([N+]([O-])=O)C=C1)(=O)OC1=CC=C([N+]([O-])=O)C=C1

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    Mass

    MS-NW-6165          
    bis(p-nitrophenyl) carbonate
    C13H8N2O7           (Mass of molecular ion:    304)
    

       Source Temperature: 160 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          17.0       2.0
          18.0       9.5
          26.0       2.3
          27.0       4.3
          28.0      18.2
          29.0       1.2
          30.0      14.3
          37.0       1.4
          38.0       7.8
          39.0       8.8
          44.0       5.0
          50.0      16.6
          51.0       4.6
          52.0       3.8
          53.0       3.7
          54.0       1.9
          61.0       1.2
          62.0       4.1
          63.0      18.8
          64.0      22.4
          65.0       9.6
          66.0       1.2
          68.0       2.0
          74.0       4.1
          75.0      31.0
          76.0      31.4
          77.0       3.9
          79.0       1.9
          80.0       1.8
          81.0       2.6
          82.0       1.1
          92.0      28.4
          93.0       5.8
          94.0       1.0
         106.0       2.3
         107.0       2.6
         109.0       6.5
         122.0     100.0
         123.0      14.7
         124.0       1.3
         127.0       1.2
         128.0       7.1
         129.0       1.0
         139.0      19.2
         140.0       5.5
         155.0       1.3
         156.0       3.2
         166.0      46.0
         167.0       7.5
         168.0      13.2
         169.0       2.1
         183.0       1.0
         184.0       2.8
         214.0       1.3
         230.0       8.6
         231.0       1.2
         260.0       1.1
         288.0       1.7
         304.0      51.5
         305.0       7.7
         306.0       1.4
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C13 H8 N2 O7 0.041 g : 0.5 ml CDCl3
    bis(p-nitrophenyl) carbonate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.331 B 7.508

         Hz     ppm     Int.
    

        754.44   8.424     75
        753.31   8.412     26
        751.38   8.390    778
        749.06   8.364    229
        745.69   8.327     26
        744.25   8.311    236
        741.94   8.285    968
        738.88   8.251    110
        679.81   7.591    105
        678.63   7.578     32
        676.69   7.556   1000
        674.38   7.530    254
        672.00   7.504     29
        669.63   7.477    215
        667.31   7.451    786
        664.25   7.417     75
    

in CDCl3

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KBr disc

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nujol mull

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4880 A,200 M,powder

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