4-Chlorosalicylic acid(5106-98-9) IR2

Product Name4-Chlorosalicylic acid

CAS 5106-98-9

Molecular FormulaC7H5ClO3

Molecular Weight172.57

InChIInChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

InChIKey LWXFCZXRFBUOOR-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=C(Cl)C=C1O

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Mass

MS-IW-4115          
4-chlorosalicylic acid
C7H5ClO3            (Mass of molecular ion:    172)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      28.0       1.0
      37.0       1.7
      38.0       2.8
      39.0       3.9
      45.0       2.6
      49.0       2.1
      50.0       2.0
      51.0       1.9
      53.0       5.1
      54.0       1.0
      61.0       3.1
      62.0       5.8
      63.0      21.1
      64.0       3.2
      68.0       1.0
      72.0       1.4
      73.0       5.3
      74.0       1.6
      75.0       2.2
      77.0       2.7
      91.0       2.6
      98.0      11.7
      99.0       6.0
     100.0       4.2
     101.0       1.9
     126.0      43.5
     127.0       4.9
     128.0      14.7
     129.0       1.5
     139.0       1.1
     154.0     100.0
     155.0      11.2
     156.0      34.0
     157.0       3.7
     172.0      48.9
     173.0       3.9
     174.0      15.9
     175.0       1.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ Cl O₃	0.041 g : 0.5 ml DMSO-d₆
4-chlorosalicylic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.808
      C             7.074
      D             6.992

     Hz     ppm     Int.

   3129.19   7.830     23
   3125.13   7.820    858
   3121.07   7.810     39
   3116.58   7.799    896
   3112.52   7.789     25
   2828.32   7.077    854
   2826.19   7.072   1000
   2799.69   7.006    625
   2797.55   7.001    555
   2793.71   6.991     37
   2791.14   6.984    591
   2789.00   6.979    519

in DMSO-d6