3,5-Bis(trifluoromethyl)benzoyl chloride (785-56-8) ¹³C NMR

Product Name3,5-Bis(trifluoromethyl)benzoyl chloride

CAS 785-56-8

Molecular FormulaC9H3ClF6O

Molecular Weight276.56

InChIInChI=1S/C9H3ClF6O/c10-7(17)4-1-5(8(11,12)13)3-6(2-4)9(14,15)16/h1-3H

InChIKey WAKMMQSMEDJRRI-UHFFFAOYSA-N

SmilesC(Cl)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1

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Mass

MS-NW-9960          
3,5-bis(trifluoromethyl)benzoyl chloride
C9H3ClF6O           (Mass of molecular ion:    276)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      50.0       1.6
      69.0       3.3
      74.0       3.3
      75.0       6.0
      93.0       1.2
      94.0       1.5
      97.0       1.6
      99.0       1.9
     111.0       2.4
     113.0       1.0
     123.0       1.1
     125.0       2.7
     143.0       7.0
     144.0       6.7
     162.0       1.8
     163.0      12.0
     193.0       2.1
     194.0       5.0
     213.0      54.0
     214.0       4.8
     229.0       1.3
     241.0     100.0
     242.0       9.8
     257.0       9.6
     258.0       1.4
     259.0       3.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₃ Cl F₆ O	0.05 ml : 0.5 ml CDCl₃
3,5-bis(trifluoromethyl)benzoyl chloride

    Assign.     Shift(ppm)

      A             8.586
      B             8.219

     Hz     ppm     Int.

   3432.86   8.590    833
   3432.25   8.589    983
   3431.76   8.587   1000
   3431.15   8.586    999
   3430.66   8.585    972
   3285.52   8.221    452
   3284.79   8.220    498
   3284.18   8.218    437

in CDCl3