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99-94-5

对甲基苯甲酸(99-94-5)红外图谱(IR2)

产品名称:对甲基苯甲酸

CAS:99-94-5

分子式:C8H8O2

分子量: 136.15

InChI:InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(C)C=C1

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    Mass

    MS-NW-1535          
    p-toluic acid
    C8H8O2              (Mass of molecular ion:    136)
    

       Source Temperature: 240 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          27.0       2.9
          28.0       2.3
          37.0       1.5
          38.0       3.4
          39.0      15.9
          40.0       1.6
          41.0       3.2
          43.0       1.8
          45.0       3.2
          45.5       1.7
          50.0       6.1
          51.0       7.6
          52.0       1.7
          53.0       1.7
          59.0       2.5
          61.0       1.9
          62.0       4.9
          63.0      11.7
          64.0       2.9
          65.0      21.9
          66.0       1.5
          74.0       1.6
          75.0       1.2
          77.0       4.4
          79.0       1.2
          86.0       1.2
          89.0       7.8
          90.0       6.5
          91.0     100.0
          92.0      17.9
          93.0       1.1
         107.0       4.6
         108.0       1.1
         118.0       1.9
         119.0      61.6
         120.0       5.7
         135.0       2.0
         136.0      75.7
         137.0       6.9
    

90 MHz in DMSO-d6

in DMSO_d6

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    1H NMR 89.56 MHz
    C8 H8 O2 0.044 g : 0.5 ml DMSO-d6
    p-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.77 B 7.865 C 7.306 D 2.375

         Hz     ppm     Int.
    

       1143.74  12.771     72
        710.94   7.939     44
        709.14   7.919    314
        707.52   7.900    112
        702.73   7.847    120
        701.03   7.828    445
        699.32   7.809     76
        658.39   7.352    300
        657.79   7.345    334
        649.84   7.256    260
        649.24   7.250    204
        212.77   2.376   1000
    

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    1HNMR (400 MHz, DMSO) δ 12.80(s, 1H), 7.84 (d, J = 6.48 Hz, 2H), 7.29 (d, J = 7.88 Hz, 2H) 2.36 (s, 3H);

in DMSO_d6

in DMSO-d6

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    13C NMR (100MHz, DMSO) δ 167.80, 143.46, 129.80, 129.55, 128.52, 21.55, 126.75.

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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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