121-51-7

3-硝基苯磺酰氯(121-51-7)质谱(MS)

产品名称:3-硝基苯磺酰氯

CAS:121-51-7

分子式:C6H4ClNO4S

分子量: 221.62

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

InChIKey: MWWNNNAOGWPTQY-UHFFFAOYSA-N

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

Mass

MS-IW-3452          
m-nitrobenzenesulfonyl chloride
C6H4ClNO4S          (Mass of molecular ion:    221)

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

      28.0       2.2
      30.0       3.1
      36.0       2.1
      37.0       1.3
      38.0       2.6
      39.0       2.6
      45.0       1.1
      48.0       2.2
      50.0      25.3
      51.0       5.4
      52.0       1.3
      62.0       1.5
      63.0       5.2
      64.0       8.1
      65.0       1.9
      69.0       1.8
      70.0       1.5
      73.0       1.6
      74.0       8.7
      75.0      37.0
      76.0      32.7
      77.0       8.1
      91.0       3.6
      92.0      12.5
      93.0       1.6
      95.0       1.2
      96.0       1.1
      99.0       5.3
     101.0       1.7
     111.0       3.7
     113.0       1.1
     122.0      53.6
     123.0       7.1
     124.0       1.4
     155.0       1.7
     170.0       1.1
     175.0       2.7
     177.0       1.0
     186.0     100.0
     187.0       8.0
     188.0       5.6
     221.0       8.7
     223.0       3.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ Cl N O₄ S	0.063 g : 0.5 ml CDCl₃
m-nitrobenzenesulfonyl chloride

    Assign.     Shift(ppm)

      A             8.882
      B             8.624
      C             8.394
      D             7.933

     Hz     ppm     Int.

    798.06   8.911    439
    797.63   8.907    484
    795.81   8.886   1000
    794.00   8.866    661
    793.56   8.861    631
    778.56   8.694    412
    777.44   8.681    488
    776.38   8.669    382
    775.25   8.657    398
    770.38   8.602    482
    769.25   8.590    591
    768.25   8.579    475
    767.13   8.566    502
    757.94   8.463    431
    756.75   8.450    499
    756.06   8.442    439
    754.88   8.429    439
    749.94   8.374    663
    748.81   8.361    597
    748.06   8.353    689
    746.94   8.341    555
    717.56   8.013    696
    717.13   8.008    745
    709.50   7.923    932
    709.13   7.918    959
    701.50   7.833    409
    701.06   7.828    419

in CDCl3

KBr disc

nujol mull

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