4-Bromo-2-fluoro-1-iodobenzene(105931-73-5) IR1

Product Name4-Bromo-2-fluoro-1-iodobenzene

CAS 105931-73-5

Molecular FormulaC6H3BrFI

Molecular Weight300.89

InChIInChI=1S/C6H3BrFI/c7-4-1-2-6(9)5(8)3-4/h1-3H

InChIKey XRMZKCQCINEBEI-UHFFFAOYSA-N

SmilesC1(I)=CC=C(Br)C=C1F

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Mass

MS-KW-0233          
4-bromo-2-fluoro-1-iodobenzene
C6H3BrFI            (Mass of molecular ion:    300)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      31.0       2.3
      37.0       3.4
      38.0       2.2
      49.0       1.8
      50.0      12.9
      56.0       1.5
      61.0       4.4
      62.0       3.6
      63.0       2.7
      68.0      12.8
      69.0       1.3
      73.0       3.3
      74.0      13.8
      75.0       5.5
      92.0       4.9
      93.0      13.4
      94.0      63.8
      95.0       4.3
     127.0       3.9
     150.0       5.5
     151.0       5.6
     173.0      29.8
     174.0       2.8
     175.0      29.2
     176.0       2.2
     221.0       8.8
     300.0     100.0
     301.0       6.6
     302.0      96.9
     303.0       6.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆H₃BrFI	0.041 g : 0.5 ml CDCl₃
4-bromo-2-fluoro-1-iodobenzene

    Assign.     Shift(ppm)

     A           7.594
     B           7.230
     C           7.056

     Hz     ppm     Int.

   3043.71   7.614    898
   3036.99   7.597    927
   3035.28   7.593   1000
   3028.57   7.576    960
   2895.39   7.243    935
   2893.32   7.238    944
   2887.94   7.224    919
   2885.75   7.219    966
   2826.30   7.070    648
   2825.57   7.068    629
   2824.22   7.065    591
   2823.37   7.063    569
   2817.88   7.049    599
   2817.14   7.047    586
   2815.80   7.044    554
   2814.95   7.042    518

in CDCl3