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619-50-1

对硝基苯甲酸甲酯(619-50-1)核磁图(1HNMR)

分子式:C8H7NO4

分子量: 181.15

InChI:InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3

InChIKey: YOJAHJGBFDPSDI-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1471          
    methyl p-nitrobenzoate
    C8H7NO4             (Mass of molecular ion:    181)
    

       Source Temperature: 250 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          15.0       6.6
          28.0       2.1
          29.0       1.1
          30.0       2.9
          37.0       1.3
          38.0       2.3
          39.0       2.7
          50.0      19.1
          51.0       3.0
          53.0       1.2
          59.0       2.9
          62.0       1.1
          63.0       3.4
          64.0       4.0
          65.0       1.4
          73.0       1.1
          74.0       7.5
          75.0      16.2
          76.0      21.6
          77.0       7.2
          92.0      14.0
          93.0       1.0
         103.0       9.8
         104.0      25.8
         105.0       2.4
         119.0       5.6
         120.0      15.5
         121.0       1.3
         122.0       1.0
         123.0       1.3
         134.0       3.2
         135.0       7.0
         150.0     100.0
         151.0       9.0
         152.0       1.0
         164.0      15.6
         165.0       2.3
         180.0       3.0
         181.0      33.8
         182.0       3.2
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C8 H7 N O4 0.048 g : 0.5 ml CDCl3
    methyl p-nitrobenzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.26 B 8.24 C 3.987

         Hz     ppm     Int.
    

        748.94   8.363     26
        739.63   8.259    322
        737.63   8.237    303
        734.75   8.205     24
        728.44   8.134     25
        357.13   3.988   1000
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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