5-Bromo-2-chlorobenzoic acid (21739-92-4) ¹³C NMR

Product Name5-Bromo-2-chlorobenzoic acid

CAS 21739-92-4

Molecular FormulaC7H4BrClO2

Molecular Weight235.46

InChIInChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

InChIKey FGERXQWKKIVFQG-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC(Br)=CC=C1Cl

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Mass

MS-NW-9693          
5-bromo-2-chlorobenzoic acid
C7H4BrClO2          (Mass of molecular ion:    234)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      17.0       2.5
      18.0      13.0
      36.0       1.4
      37.0       2.6
      38.0       1.9
      39.0       1.0
      44.0       2.2
      45.0       1.8
      49.0       1.7
      50.0       6.6
      51.0       2.0
      53.0       1.2
      55.0       4.1
      56.0       1.3
      61.0       1.1
      62.0       1.0
      63.0       3.8
      64.0       1.2
      69.0       1.1
      73.0       5.4
      74.0      17.4
      75.0      24.3
      76.0       3.1
      77.0       1.9
      77.5       2.8
      78.0       1.8
      84.0       2.8
      85.0       1.3
      86.0       1.3
      91.0       1.9
      94.5       1.3
      95.5       1.6
      99.0       3.5
     101.0       1.3
     108.5       1.8
     109.0       5.2
     109.5       2.3
     110.0       9.9
     111.0       8.0
     112.0       3.6
     113.0       2.1
     139.0       1.9
     143.0       1.0
     145.0       1.4
     153.0       1.4
     154.0       4.2
     155.0       3.1
     156.0       5.1
     157.0       1.2
     173.0       2.3
     175.0       1.0
     183.0       1.0
     189.0      15.8
     190.0       3.9
     191.0      20.8
     192.0       3.4
     193.0       5.2
     199.0       2.4
     200.0       1.5
     201.0       2.4
     202.0       1.4
     206.0       1.1
     208.0       1.4
     217.0      51.8
     218.0       4.5
     219.0      66.5
     220.0       5.3
     221.0      16.6
     222.0       1.3
     234.0      77.0
     235.0       6.2
     236.0     100.0
     237.0       7.7
     238.0      24.5
     239.0       1.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Br Cl O₂	0.040 g : 0.5 ml DMSO-d₆
5-bromo-2-chlorobenzoic acid

    Assign.     Shift(ppm)

      A            14.
      B             7.956
      C             7.741
      D             7.527

     Hz     ppm     Int.

   3181.11   7.960    950
   3178.76   7.954    957
   3099.91   7.757    659
   3097.35   7.751    575
   3094.57   7.744     37
   3094.15   7.743     36
   3091.37   7.736    776
   3088.80   7.729    736
   3085.60   7.721     23
   3012.30   7.538     54
   3010.17   7.533   1000
   3007.39   7.526     40
   3006.11   7.522     29
   3004.40   7.518     39
   3001.62   7.511    850

in DMSO-d6

in CDCl3