2-Chloronicotinic acid(2942-59-8) IR1

Product Name2-Chloronicotinic acid

CAS 2942-59-8

Molecular FormulaC6H4ClNO2

Molecular Weight157.55

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

InChIKey IBRSSZOHCGUTHI-UHFFFAOYSA-N

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

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Mass

MS-NW-7245          
2-chloronicotinic acid
C6H4ClNO2           (Mass of molecular ion:    157)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.4
      18.0       6.0
      26.0       6.5
      27.0       2.6
      28.0       3.9
      36.0       1.2
      37.0       3.7
      38.0       5.7
      38.5       1.4
      39.0      11.0
      40.0       1.0
      45.0       6.9
      48.0       1.0
      49.0       5.9
      50.0      27.9
      51.0      21.8
      52.0       5.2
      53.0       2.2
      56.0       3.7
      57.0       1.1
      60.0       1.1
      61.0       1.5
      62.0       2.5
      65.0       1.9
      66.0       7.2
      67.0       3.4
      75.0       4.6
      76.0      24.2
      77.0      21.3
      78.0      14.2
      79.0       1.0
      84.0       2.7
      85.0       6.7
      86.0       2.3
      87.0       2.9
      93.0       3.0
      94.0       8.1
     112.0      33.2
     113.0       8.0
     114.0      11.0
     115.0       2.5
     122.0       3.3
     140.0      63.2
     141.0       4.8
     142.0      21.1
     143.0       1.5
     157.0     100.0
     158.0       7.2
     159.0      33.5
     160.0       2.3

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₆ H₄ Cl N O₂	0.040 g : 0.5 ml DMSO-d₆
2-chloronicotinic acid

    Assign.     Shift(ppm)

      A            14.
      B             8.569
      C             8.241
      D             7.556
     
     J(B,C)=2.0HZ
     J(B,D)=4.8HZ
     J(C,D)=7.7HZ

     Hz     ppm     Int.

    771.00   8.609    652
    769.04   8.587    774
    766.31   8.557    747
    764.26   8.534    802
    743.36   8.301    738
    741.41   8.279    688
    735.74   8.216   1000
    733.69   8.193    809
    682.52   7.621    914
    677.73   7.568    842
    674.80   7.535    740
    670.02   7.482    663

KBr disc