4-Bromothioanisole(104-95-0) ¹H NMR

Product Name4-Bromothioanisole

CAS 104-95-0

Molecular FormulaC7H7BrS

Molecular Weight203.1

InChIInChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

InChIKey YEUYZNNBXLMFCW-UHFFFAOYSA-N

SmilesC1(Br)=CC=C(SC)C=C1

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Mass

MS-IW-0819          
p-bromophenyl methyl sulfide
C7H7BrS             (Mass of molecular ion:    202)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      45.0       7.5
      47.0       1.5
      50.0       4.5
      51.0       1.8
      58.0       1.4
      63.0       3.2
      69.0       3.7
      74.0       2.5
      75.0       4.0
      76.0       3.2
      77.0       6.5
      78.0       1.2
      79.0       1.5
      82.0       2.6
     101.0       1.9
     102.0       1.9
     107.0       1.1
     108.0      35.0
     109.0       2.8
     110.0       1.7
     121.0       2.4
     122.0       7.5
     123.0       6.6
     124.0       1.1
     156.0       6.4
     157.0       1.1
     158.0       6.3
     169.0       6.5
     171.0       6.4
     187.0      26.7
     188.0       2.3
     189.0      27.3
     190.0       2.0
     191.0       1.2
     201.0       1.7
     202.0      98.5
     203.0       9.9
     204.0     100.0
     205.0       8.5
     206.0       4.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₇ Br S	0.041 g : 0.5 ml CDCl₃
p-bromophenyl methyl sulfide

    Assign.     Shift(ppm)

      A             7.382
      B             7.103
      C             2.450

     Hz     ppm     Int.

   2957.64   7.401     34
   2954.96   7.394    251
   2952.88   7.389     92
   2948.24   7.378     97
   2946.17   7.372    300
   2943.48   7.366     43
   2845.58   7.121     40
   2842.90   7.114    277
   2840.82   7.109     92
   2836.30   7.097     84
   2834.23   7.092    243
   2831.54   7.086     34
    979.13   2.450   1000

in CDCl3