5326-23-8

6-Chloronicotinic acid(5326-23-8) IR2

Product Name6-Chloronicotinic acid

CAS 5326-23-8

Molecular FormulaC6H4ClNO2

Molecular Weight157.55

InChIInChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

InChIKey UAWMVMPAYRWUFX-UHFFFAOYSA-N

SmilesC1=NC(Cl)=CC=C1C(O)=O

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6-Chloronicotinic acid(5326-23-8) IR2
Mass

MS-NW-7173          
6-chloronicotinic acid
C6H4ClNO2           (Mass of molecular ion:    157)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       2.0
      18.0       8.2
      25.0       1.0
      26.0       3.4
      27.0       2.0
      28.0       3.2
      36.0       1.1
      37.0       3.6
      38.0       5.6
      38.5       2.2
      39.0       4.8
      45.0       8.3
      47.0       1.0
      48.0       1.3
      49.0       6.5
      50.0      25.0
      51.0      19.0
      52.0       5.4
      52.5       1.4
      53.0       3.4
      56.0       2.5
      60.0       2.3
      61.0       1.2
      62.0       2.1
      66.0       2.6
      70.0       1.0
      73.0       1.3
      74.0       1.1
      75.0       6.0
      76.0      17.7
      77.0       5.3
      78.0       9.8
      84.0       1.5
      85.0      11.1
      86.0       1.8
      87.0       3.8
      94.0       3.5
     104.0       1.3
     111.0       7.6
     112.0      32.6
     113.0       4.7
     114.0      11.0
     122.0       5.4
     129.0       1.0
     139.0      44.6
     140.0      50.6
     141.0      17.8
     142.0      16.7
     143.0       1.3
     157.0     100.0
     158.0       7.2
     159.0      32.7
     160.0       2.4

400 MHz in DMSO-d6

6-Chloronicotinic acid(5326-23-8) IR2

¹H NMR	399.65 MHz
C₆ H₄ Cl N O₂	0.039 g : 0.5 ml DMSO-d₆
6-chloronicotinic acid

    Assign.     Shift(ppm)

      A             8.912
      B             8.311
      C             7.677
     
     J(A,B)=2.4HZ
     J(A,C)=0.6HZ
     J(B,C)=8.2HZ

     Hz     ppm     Int.

   3563.23   8.916    943
   3562.62   8.915    982
   3560.79   8.910    989
   3560.18   8.909    932
   3553.77   8.893     24
   3332.52   8.339     23
   3327.18   8.326    775
   3324.74   8.320    744
   3321.99   8.313     65
   3318.94   8.305    820
   3316.50   8.299    801
   3072.66   7.689   1000
   3072.05   7.687    962
   3068.24   7.678     47
   3064.42   7.668    917
   3063.81   7.667    920

KBr disc