433-97-6

2-三氟甲基苯甲酸(433-97-6)核磁图(¹HNMR)

产品名称:2-三氟甲基苯甲酸

CAS:433-97-6

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

    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