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2-三氟甲基苯甲酸(433-97-6)红外图谱(IR2)

分子式:C8H5F3O2

分子量: 190.12

InChI:InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

InChIKey: FBRJYBGLCHWYOE-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC=C1C(F)(F)F


  • Mass

    MS-NW-9599          
    o-(trifluoromethyl)benzoic acid
    C8H5F3O2            (Mass of molecular ion:    190)
    

       Source Temperature: 250 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          28.0       1.0
          38.0       1.3
          39.0       1.8
          45.0       2.1
          50.0       6.3
          51.0       3.6
          57.0       1.8
          62.0       1.0
          63.0       2.3
          69.0       3.1
          74.0       3.5
          75.0      11.1
          76.0       3.6
          77.0       2.3
          94.0       2.3
          95.0      14.9
          96.0       5.1
          99.0       2.1
         104.0       1.4
         107.0       1.5
         114.0       2.5
         119.0       1.2
         122.0       1.1
         123.0       2.7
         125.0       8.6
         126.0      10.4
         127.0       4.2
         142.0       2.7
         143.0       1.2
         144.0       1.4
         145.0      60.1
         146.0       5.1
         150.0       5.2
         151.0       8.2
         170.0       6.0
         173.0     100.0
         174.0       8.9
         190.0      73.1
         191.0       6.6
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C8 H5 F3 O2 0.041 g : 0.5 ml CDCl3
    o-(trifluoromethyl)benzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.17 B 7.99 C 7.81 D 7.77 to 7.54

         Hz     ppm     Int.
    

       1090.08  12.172    599
        721.45   8.056    142
        720.85   8.049    200
        720.25   8.043    160
        719.57   8.035    110
        718.29   8.021    142
        717.18   8.008    289
        715.55   7.990    299
        714.36   7.977    180
        712.48   7.956    252
        711.79   7.948    333
        711.19   7.941    260
        709.74   7.925     84
        708.46   7.911    103
        708.03   7.906    103
        707.69   7.902    100
        705.38   7.877    137
        702.91   7.849     92
        701.62   7.835    220
        700.09   7.817    262
        699.06   7.806    188
        698.21   7.797    195
        695.64   7.768    473
        693.42   7.743    283
        692.91   7.737    263
        692.31   7.731    329
        689.92   7.704    979
        689.49   7.699   1000
        686.24   7.663    478
        683.94   7.637    478
        681.71   7.612    119
        680.43   7.598    619
        676.67   7.556     80
    



KBr disc



nujol mull



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