Product NameBIS(5-BROMO-2-HYDROXYPHENYL)SULFOXIDE

CAS

Molecular FormulaC12H8Br2O3S

Molecular Weight392.06312

InChIInChI=1S/C12H8Br2O3S/c13-7-1-3-9(15)11(5-7)18(17)12-6-8(14)2-4-10(12)16/h1-6,15-16H

InChIKey ZCOYXFAPPXRXMJ-UHFFFAOYSA-N

SmilesS(C1=CC(Br)=CC=C1O)(C1=CC(Br)=CC=C1O)=O

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Mass

MS-NW-6705          
bis(5-bromo-2-hydroxyphenyl) sulfoxide
C12H8Br2O3S         (Mass of molecular ion:    390)

   Source Temperature: 210 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       1.2
      18.0       5.5
      26.0       2.0
      27.0       1.9
      28.0       2.6
      29.0       2.5
      31.0       1.0
      32.0       1.7
      36.0       1.0
      37.0       8.1
      38.0      14.0
      39.0      23.9
      40.0       1.0
      44.0       1.0
      45.0      13.2
      46.0       2.3
      47.0       1.8
      48.0       2.3
      49.0       2.7
      50.0      10.6
      51.0      17.2
      52.0       4.3
      53.0      23.0
      54.0       1.4
      55.0       2.0
      57.0       1.1
      58.0       1.8
      60.0       1.6
      61.0       9.9
      62.0      21.7
      63.0      69.5
      64.0      20.1
      65.0      38.6
      66.0       4.3
      67.0       1.0
      69.0      13.2
      70.0       3.6
      71.0       1.5
      73.0       1.8
      74.0       5.5
      75.0       4.7
      76.0       1.4
      77.0       1.7
      79.0      11.8
      80.0       1.6
      81.0       1.6
      82.0       2.1
      83.0       2.8
      84.0       5.0
      85.0       1.6
      86.0       2.6
      87.0       2.3
      89.0       1.4
      90.0       1.2
      91.0       7.2
      92.0       9.9
      93.0      19.0
      93.5       2.8
      94.0       4.2
      95.0      41.5
      96.0      12.8
      97.0       4.6
      98.0       1.1
     102.0       1.1
     107.0       1.7
     108.0       2.8
     109.0       2.0
     111.0       1.8
     112.0       9.2
     113.0       1.6
     114.0       1.9
     115.0       4.5
     117.0       6.0
     118.0       1.2
     119.0       5.6
     123.0       1.4
     124.0       1.9
     125.0       6.9
     126.0       3.1
     127.0       1.9
     128.0       1.6
     131.0       1.0
     132.0       1.0
     132.5       3.3
     133.0       2.0
     133.5       3.4
     140.0       1.0
     142.0       1.7
     143.0      21.7
     144.0       3.2
     145.0      20.9
     146.0       1.6
     146.5       1.4
     147.0       2.1
     147.5       1.7
     148.0       2.2
     155.0       2.5
     156.0       1.9
     158.0       4.6
     159.0       3.9
     160.0       1.1
     161.0       3.2
     162.0       1.2
     164.0       1.1
     170.0       4.4
     171.0       2.4
     172.0      99.5
     173.0       8.9
     174.0     100.0
     175.0      11.2
     176.0       9.4
     177.0       5.3
     184.0      14.6
     185.0       2.2
     186.0       5.3
     187.0      12.4
     188.0       8.4
     189.0       4.8
     190.0       6.8
     191.0      12.9
     192.0       1.3
     193.0      12.8
     194.0       1.0
     202.0       2.0
     203.0       7.5
     204.0       9.0
     205.0       7.5
     206.0       7.4
     207.0       1.1
     215.0       8.3
     216.0       2.3
     217.0       1.2
     218.0       3.9
     219.0      24.4
     220.0       5.8
     221.0      25.1
     222.0       2.4
     223.0       1.4
     233.0       1.3
     235.0       1.7
     262.0       1.9
     263.0       1.5
     264.0       2.1
     265.0      38.5
     266.0       5.7
     267.0      38.4
     268.0       5.3
     269.0       2.4
     293.0      18.9
     294.0      13.0
     295.0      20.7
     296.0      13.3
     297.0       2.9
     298.0       1.0
     324.0       1.2
     326.0       2.1
     328.0       1.1
     342.0       1.7
     344.0       3.0
     346.0       1.7
     372.0       2.9
     374.0       6.9
     375.0       1.3
     376.0       4.8
     378.0       1.1
     390.0      10.8
     391.0       1.7
     392.0      19.9
     393.0       3.1
     394.0      10.4
     395.0       1.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₈ Br₂ O₃ S	0.041 g : 0.5 ml DMSO-d₆
bis(5-bromo-2-hydroxyphenyl) sulfoxide

    Assign.     Shift(ppm)

      A            10.7
      B             7.505
      C             7.460
      D             6.868

     Hz     ppm     Int.

   4287.38  10.728     36
   3005.40   7.521    413
   3002.83   7.514    492
   2996.79   7.499    415
   2994.22   7.493    572
   2982.68   7.464   1000
   2980.30   7.458    769
   2749.33   6.880    829
   2746.40   6.873     32
   2740.72   6.858    791

in DMSO-d6

KBr disc

nujol mull

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