4-Fluoro-3-nitrobenzoic acid(453-71-4) ¹³C NMR

Product Name4-Fluoro-3-nitrobenzoic acid

CAS 453-71-4

Molecular FormulaC7H4FNO4

Molecular Weight185.11

InChIInChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

InChIKey BOJWTAQWPVBIPG-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=C(F)C([N+]([O-])=O)=C1

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4-Fluoro-3-nitrobenzoic acid(453-71-4) <sup>13</sup>C NMR
Mass

MS-KW-0569          
4-fluoro-3-nitrobenzoic acid 
C7H4FNO4            (Mass of molecular ion:    185)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      17.0       1.6
      18.0       7.5
      28.0       2.9
      29.0       1.0
      30.0      48.0
      31.0       3.6
      37.0       2.5
      38.0       2.2
      39.0       2.8
      44.0       1.5
      45.0       6.3
      46.0       1.5
      49.0       1.2
      50.0      13.9
      51.0      10.0
      53.0       2.5
      55.0       1.1
      56.0       1.9
      57.0      25.3
      58.0       1.1
      61.0       3.6
      62.0       3.7
      63.0       7.2
      64.0       1.2
      68.0      11.6
      69.0       5.8
      71.0       3.3
      73.0       2.9
      74.0      11.6
      75.0      16.7
      76.0       1.9
      79.0       2.2
      81.0       4.3
      82.0       6.3
      83.0      72.4
      84.0       4.2
      91.0       1.5
      92.0       3.5
      93.0      14.8
      94.0      33.6
      95.0       8.9
      99.0      20.9
     100.0       1.2
     107.0       2.0
     109.0       1.6
     110.0       7.5
     111.0       4.1
     121.0       3.1
     122.0      21.5
     123.0       2.0
     127.0       4.1
     137.0       2.3
     138.0       2.0
     139.0       8.0
     140.0       1.2
     141.0       4.3
     155.0      30.4
     156.0       2.5
     168.0      12.5
     169.0       5.3
     185.0     100.0
     186.0      11.1
     187.0       1.5

400 MHz in DMSO-d6

4-Fluoro-3-nitrobenzoic acid(453-71-4) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₇H₄FNO₄	0.041 g : 0.5 ml DMSO-d₆
4-fluoro-3-nitrobenzoic acid

    Assign.     Shift(ppm)

     A           8.555
     B           8.314
     C           7.714

     Hz     ppm     Int.

   3424.84   8.567    988
   3422.55   8.562   1000
   3417.52   8.549    976
   3415.23   8.543    998
   3331.30   8.333    588
   3329.17   8.328    580
   3327.03   8.323    643
   3324.74   8.317    594
   3322.61   8.312    619
   3320.47   8.306    605
   3318.33   8.301    604
   3316.05   8.295    538
   3093.42   7.738    960
   3084.72   7.716    946
   3082.43   7.711    998
   3073.74   7.689    877

in DMSO-d6