1,3-Bis(trifluoromethyl)-benzene(402-31-3) IR1

Product Name1,3-Bis(trifluoromethyl)-benzene

CAS 402-31-3

Molecular FormulaC8H4F6

Molecular Weight214.11

InChIInChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H

InChIKey SJBBXFLOLUTGCW-UHFFFAOYSA-N

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

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Mass

MS-NW-6458          
alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene
C8H4F6              (Mass of molecular ion:    214)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      28.0       1.5
      31.0       3.3
      37.0       1.4
      38.0       2.1
      39.0       1.7
      50.0       7.7
      51.0       3.4
      57.0       3.2
      62.0       1.5
      63.0       1.4
      69.0       7.8
      74.0       4.7
      75.0      12.7
      76.0       2.6
      81.0       1.6
      88.0       2.3
      93.0       1.2
      94.0       1.4
      95.0       9.3
      99.0       4.0
     100.0       1.0
     107.0       1.3
     114.0       6.0
     119.0       1.8
     125.0       8.6
     126.0       3.7
     143.0       3.0
     144.0       5.3
     145.0      66.4
     146.0       5.3
     163.0       6.7
     164.0      30.7
     165.0       2.6
     194.0       2.9
     195.0      67.9
     196.0       6.3
     213.0       9.7
     214.0     100.0
     215.0       9.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₄ F₆	0.05 ml : 0.5 ml CDCl₃
alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene

    Assign.     Shift(ppm)

      A             7.890
      B             7.817
      C             7.632

     Hz     ppm     Int.

   3153.56   7.891    796
   3152.95   7.890    791
   3128.54   7.829    856
   3128.05   7.827    837
   3120.61   7.809   1000
   3057.98   7.652    374
   3057.25   7.650    362
   3050.42   7.633    506
   3049.80   7.632    564
   3042.24   7.613    260
   3041.63   7.611    250

in CDCl3