Chlormezanone(80-77-3) IR2

Product NameChlormezanone

CAS 80-77-3

Molecular FormulaC11H12ClNO3S

Molecular Weight273.74

InChIInChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3

InChIKey WEQAYVWKMWHEJO-UHFFFAOYSA-N

SmilesS1(=O)(=O)CCC(=O)N(C)C1C1=CC=C(Cl)C=C1

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Mass

MS-IW-2147          
2-(p-chlorophenyl)-3-methyltetrahydro-1,3-thiazin-4-one 1,1-dioxide
C11H12ClNO3S        (Mass of molecular ion:    273)

   Source Temperature: 180 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       2.3
      26.0       2.5
      27.0       5.8
      28.0      24.2
      29.0       1.2
      38.0       1.0
      39.0       2.4
      41.0       4.6
      42.0      32.7
      43.0       1.5
      44.0       2.0
      47.0       1.3
      48.0       4.0
      50.0       5.4
      51.0       4.3
      55.0       5.7
      56.0      24.6
      57.0       2.4
      58.0       2.0
      58.5       2.8
      59.0       1.0
      61.0       1.1
      62.0       2.3
      63.0       4.7
      64.0       1.3
      69.0      21.1
      70.0       1.2
      72.5       1.2
      73.0       1.9
      74.0       2.4
      75.0       8.6
      76.0       3.7
      77.0       4.8
      85.0       1.2
      87.0       1.2
      89.0       8.8
      90.0       2.6
      91.0       3.0
      97.0       9.3
      98.0      54.5
      99.0       3.9
     102.0       3.9
     111.0      11.3
     112.0       6.0
     113.0       4.0
     114.0       2.0
     116.0       1.9
     117.0      10.6
     118.0       6.2
     125.0      12.8
     126.0       1.2
     127.0       4.2
     137.0       4.7
     138.0       2.4
     139.0       2.3
     140.0       1.2
     151.0       1.9
     152.0     100.0
     153.0      43.8
     154.0      58.5
     155.0      16.4
     156.0       8.8
     174.0      16.7
     175.0       2.1
     180.0       1.0
     208.0      13.8
     209.0      11.8
     210.0       5.9
     211.0       3.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₂ Cl N O₃ S	0.045 g : 0.5 ml CDCl₃
2-(p-chlorophenyl)-3-methyltetrahydro-1,3-thiazin-4-one 1,1-dioxide

    Assign.     Shift(ppm)

      A             7.474
      B             7.353
      C             5.319
      D     *1      3.320
      E     *1      3.22
      F     *2      3.16
      G     *2      3.12
      J             2.948

     Hz     ppm     Int.

   2992.31   7.488    240
   2990.36   7.483     90
   2985.84   7.472     94
   2983.76   7.466    352
   2981.20   7.460     56
   2945.43   7.371     31
   2944.82   7.369     33
   2942.50   7.363    272
   2940.80   7.359     87
   2940.31   7.358     80
   2936.28   7.348     61
   2935.79   7.346     64
   2934.20   7.342    206
   2931.76   7.336     31
   2126.95   5.323    127
   2124.76   5.317    134
   1339.36   3.352     30
   1335.33   3.342     32
   1330.57   3.330     47
   1329.10   3.326     45
   1324.34   3.314     59
   1321.29   3.307     64
   1314.09   3.289     64
   1292.36   3.234     67
   1290.04   3.228     67
   1286.87   3.220     59
   1284.55   3.215     51
   1281.74   3.208     37
   1277.47   3.197     54
   1275.88   3.193     34
   1275.15   3.191     38
   1269.29   3.177     85
   1263.43   3.162     48
   1259.77   3.153     60
   1254.64   3.140     81
   1248.05   3.123     85
   1242.43   3.109     48
   1230.22   3.079     30
   1178.10   2.948   1000

in CDCl3