4-Chlorobenzoic acid(74-11-3) ¹³C NMR

Product Name4-Chlorobenzoic acid

CAS 74-11-3

Molecular FormulaC7H5ClO2

Molecular Weight156.57

InChIInChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-N

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

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Mass

MS-NW-1834          
p-chlorobenzoic acid
C7H5ClO2            (Mass of molecular ion:    156)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.7
      27.0       1.7
      28.0       1.0
      36.0       1.1
      37.0       6.1
      37.5       3.5
      38.0       9.3
      39.0       4.9
      45.0       3.5
      49.0       3.1
      50.0      26.3
      51.0      13.3
      52.0       1.2
      53.0       1.6
      55.5       2.6
      61.0       2.1
      62.0       1.2
      63.0       2.0
      64.0       3.8
      65.0       5.2
      69.5       2.1
      73.0       4.9
      74.0      15.1
      75.0      33.6
      76.0       8.7
      77.0       7.4
      84.0       1.5
      85.0       3.8
      87.0       1.2
     104.0       1.0
     110.0       1.9
     111.0      49.5
     112.0       4.3
     113.0      15.9
     114.0       1.2
     128.0       2.9
     139.0     100.0
     140.0       7.9
     141.0      32.8
     142.0       2.9
     156.0      85.3
     157.0       6.6
     158.0      28.1
     159.0       2.2
     173.0       1.0
     190.0       1.0

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₅ Cl O₂	0.043 g : 0.5 ml DMSO-d₆
p-chlorobenzoic acid

    Assign.     Shift(ppm)

      A             7.965
      B             7.580
      C             5.
     
     COOH PEAK MAY CONTAIN H2O SIGNAL IN THE SOLVENT.

     Hz     ppm     Int.

    721.19   8.053     70
    718.85   8.027    666
    716.80   8.004    210
    715.72   7.992     39
    712.21   7.953    248
    710.06   7.929    897
    707.81   7.904    147
    706.35   7.887     28
    684.57   7.644    137
    682.32   7.619   1000
    680.18   7.595    256
    675.59   7.544    201
    674.02   7.526    492
    673.54   7.521    594
    671.19   7.495     71

DMSO-d6