455-40-3

3,5-二氟苯甲酸(455-40-3)質(zhì)譜(MS)

產(chǎn)品名稱:3,5-二氟苯甲酸

CAS:455-40-3

分子式:C7H4F2O2

分子量: 158.1

InChI:InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)

InChIKey: GONAVIHGXFBTOZ-UHFFFAOYSA-N

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

Mass

MS-KW-0555          
3,5-difluorobenzoic acid
C7H4F2O2            (Mass of molecular ion:    158)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      31.0       2.8
      37.0       1.8
      38.0       1.1
      45.0       4.3
      50.0       4.4
      51.0       1.3
      56.0       1.4
      56.5       1.0
      57.0       3.6
      61.0       3.2
      62.0       5.6
      63.0      25.2
      64.0       1.9
      68.0       4.3
      69.0       2.4
      70.5       3.9
      73.0       1.0
      74.0       3.4
      75.0       2.7
      81.0       3.3
      82.0       1.3
      87.0       1.1
      88.0       2.9
      92.0       1.6
      93.0       3.7
      94.0       3.8
     101.0       1.9
     112.0       4.3
     113.0      72.8
     114.0       9.5
     130.0       1.4
     140.0       1.2
     141.0     100.0
     142.0       7.7
     158.0      81.9
     159.0       6.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇H₄F₂O₂	0.038 g : 0.5 ml CDCl₃
3,5-difluorobenzoic acid

    Assign.     Shift(ppm)

     A          11.6
     B           7.620
     C           7.077

     Hz     ppm     Int.

   4626.55  11.573     42
   3057.62   7.649    111
   3055.24   7.643    204
   3052.86   7.637    213
   3050.66   7.631    922
   3049.38   7.628    683
   3048.28   7.625   1000
   3047.18   7.623    618
   3044.25   7.615    630
   3043.15   7.613    987
   3042.05   7.610    630
   3040.77   7.607    858
   3038.39   7.601    158
   3036.01   7.595    157
   3033.81   7.589     71
   2839.64   7.103    234
   2837.26   7.097    400
   2834.88   7.092    219
   2831.22   7.082    465
   2828.83   7.076    773
   2826.45   7.070    388
   2822.79   7.061    240
   2820.22   7.055    382
   2817.84   7.049    187

in CDCl3