4-Bromoisophthalic acid(6939-93-1) ¹³C NMR

Product Name4-Bromoisophthalic acid

CAS 6939-93-1

Molecular FormulaC8H5BrO4

Molecular Weight245.03

InChIInChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey MSQIEZXCNYUWHN-UHFFFAOYSA-N

SmilesC1(C(O)=O)=CC=C(Br)C(C(O)=O)=C1

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Mass

MS-NW-9787          
4-bromoisophthalic acid
C8H5BrO4            (Mass of molecular ion:    244)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.5
      18.0       7.6
      27.0       1.1
      28.0       1.8
      37.0       2.8
      38.0       2.8
      39.0       4.3
      44.0       2.0
      45.0       5.7
      49.0       1.7
      50.0      14.0
      51.0       5.1
      53.0       6.5
      55.0       1.1
      61.0       1.0
      62.0       2.4
      63.0      11.8
      64.0       7.8
      65.0       3.1
      66.0       1.0
      68.5       2.7
      69.0       1.4
      73.0       4.5
      74.0      23.3
      75.0      27.5
      76.0       8.5
      77.0       3.2
      78.0       1.0
      80.0       1.3
      81.0       5.2
      82.0       1.3
      90.0       1.2
      91.0       5.5
      92.0      17.5
      93.0       1.5
     102.0       2.8
     103.0       4.7
     105.0       1.5
     106.0       1.3
     109.0       1.8
     117.0       2.3
     119.0       5.2
     120.0       3.9
     143.0      19.7
     144.0       1.2
     145.0      19.0
     146.0       1.0
     149.0       1.2
     153.0       1.8
     154.0       1.7
     155.0       5.1
     156.0       1.8
     157.0       3.3
     165.0       1.2
     171.0       2.0
     173.0       1.7
     181.0       1.3
     183.0       4.4
     185.0       3.1
     199.0      18.5
     200.0       2.2
     201.0      17.6
     202.0       1.8
     216.0       1.3
     227.0      87.8
     228.0       7.8
     229.0      85.6
     230.0       7.6
     244.0     100.0
     245.0       9.0
     246.0      97.9
     247.0       8.8
     248.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₅ Br O₄	0.033 g : 0.5 ml DMSO-d₆
4-bromoisophthalic acid

    Assign.     Shift(ppm)

      A            13.6
      B             8.277
      C             7.952
      D             7.886
     
     J(B,C)=2.1HZ
     J(C,D)=8.3HZ

     Hz     ppm     Int.

   5424.80  13.574     54
   3309.33   8.281    881
   3307.19   8.276    895
   3184.75   7.969    416
   3182.61   7.964    401
   3179.62   7.957     49
   3176.41   7.948    692
   3174.28   7.943    731
   3155.05   7.895   1000
   3146.71   7.874    599

in DMSO-d6