3-(Trifluoromethyl)benzoyl chloride(2251-65-2) ¹³C NMR

Product Name3-(Trifluoromethyl)benzoyl chloride

CAS 2251-65-2

Molecular FormulaC8H4ClF3O

Molecular Weight208.57

InChIInChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H

InChIKey RUJYJCANMOTJMO-UHFFFAOYSA-N

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

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¹HNMR

¹³CNMR

IR1

Mass

MS-IW-2606          
m-(trifluoromethyl)benzoyl chloride
C8H4ClF3O           (Mass of molecular ion:    208)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      31.0       1.0
      37.0       1.5
      38.0       2.1
      39.0       1.0
      49.0       1.1
      50.0      10.9
      51.0       3.0
      57.0       2.2
      62.0       1.5
      63.0       3.2
      69.0       3.8
      73.0       1.3
      74.0       6.0
      75.0      13.6
      76.0       4.2
      77.0       2.5
      81.0       1.0
      86.5       1.0
      94.0       1.6
      95.0      12.9
      99.0       2.5
     119.0       1.6
     125.0       6.9
     126.0       3.8
     143.0       1.3
     144.0       1.9
     145.0      71.6
     146.0       5.5
     161.0       1.2
     173.0     100.0
     174.0       9.1
     189.0       5.7
     191.0       1.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₄ Cl F₃ O	0.05 ml : 0.5 ml CDCl₃
m-(trifluoromethyl)benzoyl chloride

    Assign.     Shift(ppm)

      A             8.364
      B             8.320
      C             7.954
      D             7.709

     Hz     ppm     Int.

   3342.90   8.365    694
   3329.47   8.331    532
   3321.53   8.312    580
   3183.84   7.967    537
   3183.23   7.966    544
   3175.90   7.947    644
   3175.29   7.946    650
   3163.70   7.917     22
   3162.84   7.915     22
   3091.67   7.736     34
   3088.38   7.728    584
   3080.44   7.708   1000
   3072.63   7.689    489
   3066.16   7.673     31
   3065.43   7.671     32

in CDCl3