METHYL 4-NITROBENZENESULFONATE(6214-20-6) IR2

Product NameMETHYL 4-NITROBENZENESULFONATE

CAS 6214-20-6

Molecular FormulaC7H7NO5S

Molecular Weight217.2

InChIInChI=1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

InChIKey RMNJNEUWTBBZPT-UHFFFAOYSA-N

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

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Mass

MS-NW-6940          
methyl p-nitrobenzenesulfonate
C7H7NO5S            (Mass of molecular ion:    217)

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

      15.0      11.1
      18.0       2.3
      28.0       3.2
      29.0       2.9
      30.0      19.2
      31.0       1.6
      37.0       1.5
      38.0       4.2
      39.0       5.0
      41.0       1.9
      45.0       1.8
      50.0      41.0
      51.0       6.7
      52.0       2.4
      53.0       1.5
      59.0       1.0
      61.0       1.1
      62.0       2.8
      63.0      13.6
      64.0      13.5
      65.0       4.3
      67.0       2.9
      69.0       1.8
      70.0       1.5
      73.0       1.7
      74.0      13.9
      75.0      48.4
      76.0      35.6
      77.0      18.7
      78.0       1.6
      79.0     100.0
      80.0       4.0
      81.0       5.3
      83.0       1.0
      84.0       1.1
      92.0      28.7
      93.0       4.3
      95.0       4.2
      96.0       1.0
     107.0       2.5
     108.0       2.7
     111.0       2.1
     122.0      46.7
     123.0      20.9
     124.0       1.9
     139.0       1.9
     141.0       4.5
     171.0      23.3
     172.0       2.1
     173.0       1.3
     186.0      24.1
     187.0       5.8
     188.0       1.7
     201.0       1.6
     217.0      72.9
     218.0       6.9
     219.0       4.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₇ N O₅ S	0.035 g : 0.5 ml DMSO-d₆
methyl p-nitrobenzenesulfonate

    Assign.     Shift(ppm)

      A             8.232
      B             7.877
      C             3.994

     Hz     ppm     Int.

   3297.24   8.251     61
   3294.92   8.245    488
   3292.85   8.240    154
   3288.09   8.228    165
   3286.01   8.223    542
   3284.30   8.218     87
   3283.69   8.217     91
   3154.54   7.894     74
   3152.22   7.888    558
   3150.27   7.883    162
   3145.39   7.871    159
   3143.31   7.866    479
   3140.99   7.860     61
   1596.44   3.995   1000

in CDCl3

in DMSO-d6

KBr disc

nujol mull

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