2-Fluorobenzoic acid(445-29-4) IR2

Product Name2-Fluorobenzoic acid

CAS 445-29-4

Molecular FormulaC7H5FO2

Molecular Weight140.11

InChIInChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

InChIKey NSTREUWFTAOOKS-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=CC=C1F

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Mass

MS-NW-8852          
o-fluorobenzoic acid
C7H5FO2             (Mass of molecular ion:    140)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      18.0       3.7
      28.0       2.5
      37.0       1.1
      38.0       1.3
      39.0       2.2
      44.0       1.4
      45.0       2.5
      47.5       1.2
      50.0       8.2
      51.0       3.6
      56.0       1.7
      57.0       2.2
      61.0       1.0
      61.5       2.2
      62.0       1.3
      63.0       2.1
      64.0       1.8
      68.0       3.6
      69.0       4.6
      70.0       4.1
      74.0       4.5
      75.0      17.5
      76.0       5.1
      83.0       1.2
      92.0       2.4
      93.0       1.4
      94.0       3.7
      95.0      40.0
      96.0       5.0
     112.0       1.3
     123.0     100.0
     124.0       8.0
     140.0      82.8
     141.0       6.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ F O₂	0.039 g : 0.5 ml DMSO-d₆
o-fluorobenzoic acid

    Assign.     Shift(ppm)

      A            13.3
      B             7.915
      C             7.663
      D             7.33

     Hz     ppm     Int.

   5317.10  13.305    260
   3171.93   7.937    215
   3170.00   7.932    234
   3164.23   7.918    392
   3162.31   7.913    436
   3156.33   7.898    210
   3154.83   7.894    229
   3074.27   7.693    124
   3072.56   7.689    130
   3069.36   7.681    150
   3067.22   7.675    241
   3065.94   7.672    221
   3065.08   7.670    221
   3064.23   7.668    198
   3061.88   7.662    216
   3061.02   7.660    222
   3059.53   7.656    269
   3058.67   7.654    228
   3056.75   7.649    169
   3053.55   7.641    153
   3051.84   7.637    141
   2940.51   7.358    350
   2937.73   7.351    373
   2936.66   7.349    355
   2931.96   7.337    407
   2929.40   7.330   1000
   2921.49   7.311    605

in D2O

in DMSO-d6