1694-92-4

2-Nitrobenzenesulfonyl chloride(1694-92-4) ¹³C NMR

Product Name2-Nitrobenzenesulfonyl chloride

CAS 1694-92-4

Molecular FormulaC6H4ClNO4S

Molecular Weight221.62

InChIInChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H

InChIKey WPHUUIODWRNJLO-UHFFFAOYSA-N

SmilesC1(S(Cl)(=O)=O)=CC=CC=C1[N+]([O-])=O

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2-Nitrobenzenesulfonyl chloride(1694-92-4) 13C NMR
Mass

MS-IW-3450          
o-nitrobenzenesulfonyl chloride
C6H4ClNO4S          (Mass of molecular ion:    221)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      18.0       1.7
      27.0       1.5
      28.0       2.7
      30.0       9.4
      36.0       4.0
      37.0       1.7
      38.0       4.3
      39.0       8.3
      44.0       2.6
      45.0       1.1
      48.0       9.5
      49.0       1.2
      50.0      27.5
      51.0      17.9
      52.0       4.0
      53.0       3.6
      61.0       1.0
      62.0       1.7
      63.0      10.4
      64.0      23.9
      65.0       4.2
      66.0       1.3
      69.0       1.8
      70.0       1.4
      73.0       1.9
      74.0       8.0
      75.0      19.4
      76.0      21.4
      77.0      21.8
      78.0       7.3
      79.0       3.3
      80.0       2.9
      85.0       1.1
      91.0       3.9
      92.0       9.7
      93.0       2.9
      94.0       3.4
      95.0       1.2
      99.0       3.6
     101.0       1.2
     108.0       1.7
     111.0      14.5
     112.0       1.0
     113.0       4.8
     115.0       1.0
     123.0      10.7
     127.0       1.5
     139.0       1.6
     155.0       2.0
     157.0       3.9
     159.0       1.1
     168.0       1.3
     186.0     100.0
     187.0       8.0
     188.0       5.7
     198.0       3.4
     203.0       1.1
     221.0       5.9
     223.0       2.2

400 MHz in CDCl3

90 MHz in CDCl3

2-Nitrobenzenesulfonyl chloride(1694-92-4) 13C NMR

¹H NMR	399.65 MHz
C₆ H₄ Cl N O₄ S	0.041 g : 0.5 ml CDCl₃
o-nitrobenzenesulfonyl chloride

    Assign.     Shift(ppm)

      A             8.271
      B             7.953
      C             7.91
      D             7.89

     Hz     ppm     Int.

   3313.72   8.292     49
   3310.42   8.284    491
   3309.94   8.283    522
   3308.72   8.280    624
   3304.69   8.269     76
   3302.73   8.265    510
   3302.25   8.263    575
   3301.03   8.260    684
   3298.71   8.254     66
   3297.00   8.250     34
   3188.96   7.980    251
   3187.62   7.977    269
   3184.94   7.970     85
   3182.01   7.962    357
   3180.79   7.959    516
   3180.30   7.958    505
   3179.57   7.956    549
   3177.86   7.952    145
   3173.71   7.942    752
   3172.36   7.938    720
   3168.95   7.930     88
   3168.09   7.928     85
   3162.35   7.913    598
   3161.25   7.911   1000
   3158.81   7.904    869
   3157.10   7.900    380
   3154.42   7.893    492
   3152.83   7.889    440
   3151.73   7.887    546
   3151.00   7.885    714
   3150.02   7.882    493
   3149.41   7.881    507
   3146.36   7.873     61
   3146.12   7.873     61
   3143.80   7.867    385
   3142.21   7.863    316

2-Nitrobenzenesulfonyl chloride(1694-92-4) 13C NMR

¹H NMR	89.56 MHz
C₆ H₄ Cl N O₄ S	0.048 g : 0.5 ml CDCl₃
o-nitrobenzenesulfonyl chloride

    Assign.     Shift(ppm)

      A             8.26
      B          8.10 to 7.75

     Hz     ppm     Int.

    745.63   8.326    142
    743.88   8.306    199
    739.88   8.262    146
    739.38   8.256    157
    738.25   8.244    165
    735.94   8.218    272
    735.06   8.208    150
    714.00   7.973    175
    712.44   7.955    219
    709.81   7.926   1000
    707.31   7.898    653
    704.31   7.865    321
    703.13   7.851    147

in CDCl3