3-Iodobenzotrifluoride(401-81-0) ¹H NMR

Product Name3-Iodobenzotrifluoride

CAS 401-81-0

Molecular FormulaC7H4F3I

Molecular Weight272.01

InChIInChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H

InChIKey IGISPMBUGPHLBY-UHFFFAOYSA-N

SmilesC1(I)=CC=CC(C(F)(F)F)=C1

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Mass

MS-NW-8812          
alpha,alpha,alpha-trifluoro-m-iodotoluene
C7H4F3I             (Mass of molecular ion:    272)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      38.0       1.2
      50.0       9.8
      51.0       2.7
      57.0       2.0
      69.0       3.6
      73.0       1.0
      74.0       5.4
      75.0      12.9
      76.0       4.7
      94.0       1.9
      95.0      17.3
      96.0       1.1
      99.0       2.0
     119.0       1.7
     125.0       9.7
     126.0       3.8
     127.0       2.4
     136.0       1.1
     143.0       1.6
     144.0       2.7
     145.0      92.5
     146.0       7.1
     253.0       6.2
     272.0     100.0
     273.0       7.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ F₃ I	0.05 ml : 0.5 ml CDCl₃
alpha,alpha,alpha-trifluoro-m-iodotoluene

    Assign.     Shift(ppm)

      A             7.954
      B             7.868
      C             7.578
      D             7.200

     Hz     ppm     Int.

   3179.20   7.955   1000
   3149.05   7.880    542
   3148.44   7.878    590
   3147.95   7.877    517
   3141.11   7.860    568
   3140.50   7.859    625
   3140.01   7.857    548
   3034.42   7.593    334
   3033.57   7.591    491
   3032.71   7.589    570
   3031.98   7.587    494
   3026.61   7.574    369
   3025.63   7.571    543
   3024.90   7.569    633
   3024.17   7.568    545
   2885.13   7.220    439
   2877.20   7.200    788
   2873.29   7.190     42
   2869.51   7.181    375

in CDCl3