4519-39-5

2,3-二氟苯甲酸(4519-39-5)红外图谱(IR2)

产品名称:2,3-二氟苯甲酸

CAS:4519-39-5

分子式:C7H4F2O2

分子量: 158.1

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

InChIKey: JLZVIWSFUPLSOR-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC(F)=C1F

Mass

MS-NW-9629          
2,3-difluorobenzoic acid
C7H4F2O2            (Mass of molecular ion:    158)

   Source Temperature: 120 °C
   Sample Temperature:  80 °C
   Direct, 75 eV

      17.0       1.3
      18.0       7.1
      31.0       1.2
      37.0       1.0
      45.0       2.0
      50.0       2.2
      57.0       1.7
      61.0       1.5
      62.0       3.3
      63.0      15.1
      64.0       1.1
      65.0       1.1
      68.0       2.4
      69.0       1.1
      70.5       2.5
      74.0       1.7
      75.0       1.5
      81.0       1.5
      82.0       1.1
      88.0       2.3
      92.0       1.0
      93.0       2.3
      94.0       5.1
     101.0       1.1
     110.0       1.1
     112.0       2.0
     113.0      36.3
     114.0       4.7
     130.0       1.8
     138.0       3.9
     139.0       1.1
     141.0      97.8
     142.0       7.5
     158.0     100.0
     159.0       7.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ F₂ O₂	0.034 g : 0.5 ml DMSO-d₆
2,3-difluorobenzoic acid

    Assign.     Shift(ppm)

      A            13.6
      B             7.70
      C             7.329

     Hz     ppm     Int.

   5437.01  13.605     32
   3096.44   7.748     50
   3094.97   7.745     49
   3092.29   7.738     56
   3091.80   7.737     57
   3087.16   7.725    172
   3085.45   7.721    421
   3084.47   7.718    525
   3082.52   7.714    213
   3079.83   7.707    319
   3078.13   7.703   1000
   3076.42   7.698    840
   3074.71   7.694    360
   3072.02   7.687    271
   3070.07   7.682    778
   3068.12   7.678    423
   3066.41   7.673    255
   3060.55   7.659    211
   3058.84   7.654    160
   2939.94   7.357    218
   2938.23   7.353    257
   2935.06   7.345    229
   2933.35   7.340    274
   2931.64   7.336    370
   2930.18   7.332    415
   2926.76   7.324    324
   2925.29   7.320    353
   2923.58   7.316    216
   2921.88   7.312    199
   2918.70   7.304    165
   2917.24   7.300    169

KBr disc