3,5-Bis(trifluoromethyl)benzaldehyde(401-95-6) MS

Product Name3,5-Bis(trifluoromethyl)benzaldehyde

CAS 401-95-6

Molecular FormulaC9H4F6O

Molecular Weight242.12

InChIInChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H

InChIKey LDWLIXZSDPXYDR-UHFFFAOYSA-N

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

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Mass

MS-IW-8118          
3,5-bis(trifluoromethyl)benzaldehyde
C9H4F6O             (Mass of molecular ion:    242)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      29.0       2.4
      50.0       1.9
      51.0       1.0
      57.0       1.1
      69.0       3.6
      74.0       3.1
      75.0       7.4
      93.0       1.1
      94.0       1.3
      95.0       2.1
      99.0       2.3
     123.0       1.1
     125.0       4.6
     143.0       6.8
     144.0       8.0
     145.0      10.5
     162.0       1.4
     163.0      12.4
     164.0       4.2
     193.0       2.4
     194.0       5.7
     195.0       6.0
     213.0      66.8
     214.0       7.3
     223.0      20.1
     224.0       2.0
     241.0     100.0
     242.0      49.9
     243.0       5.0
     258.0       1.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₄ F₆ O	0.05 ml : 0.5 ml CDCl₃
3,5-bis(trifluoromethyl)benzaldehyde

    Assign.     Shift(ppm)

      A            10.172
      B             8.374
      C             8.158

     Hz     ppm     Int.

   4065.40  10.173   1000
   3347.63   8.377    446
   3347.02   8.375    484
   3346.41   8.374    504
   3345.95   8.373    501
   3261.11   8.160    211
   3260.50   8.159    234
   3259.74   8.157    214

in CDCl3