5-Bromonicotinic acid(20826-04-4) IR1

Product Name5-Bromonicotinic acid

CAS 20826-04-4

Molecular FormulaC6H4BrNO2

Molecular Weight202.01

InChIInChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

InChIKey FQIUCPGDKPXSLL-UHFFFAOYSA-N

SmilesC1=NC=C(Br)C=C1C(O)=O

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Mass

MS-IW-0738          
5-bromonicotinic acid
C6H4BrNO2           (Mass of molecular ion:    201)

   Source Temperature: 130 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      17.0       1.7
      18.0       9.1
      28.0       1.8
      38.0       1.9
      38.5       1.2
      39.0       2.5
      45.0       2.8
      49.0       3.2
      50.0      15.7
      51.0       9.0
      52.0       1.4
      53.0       1.1
      60.5       1.0
      66.0       2.1
      67.0       1.2
      75.0       1.9
      76.0      12.2
      77.0       4.2
      78.0       4.9
      79.0       1.2
      94.0       4.4
     104.0       5.4
     106.0       1.2
     122.0       2.4
     129.0       3.2
     131.0       3.1
     155.0       6.8
     156.0      17.5
     157.0       7.9
     158.0      17.2
     159.0       1.2
     172.0       1.1
     174.0       1.1
     183.0      43.0
     184.0      15.5
     185.0      43.0
     186.0      15.5
     187.0       1.0
     201.0     100.0
     202.0       7.5
     203.0      97.5
     204.0       7.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₄ Br N O₂	0.038 g : 0.5 ml DMSO-d₆
5-bromonicotinic acid

    Assign.     Shift(ppm)

      A            14.
      B             9.046
      C             8.953
      D             8.420

     Hz     ppm     Int.

   3616.60   9.050    783
   3614.68   9.045    784
   3579.21   8.956    758
   3577.07   8.951    779
   3367.02   8.425    702
   3365.10   8.421   1000
   3362.75   8.415    685

in DMSO-d6