1171-47-7

2,2-BIS(4-CARBOXYPHENYL)HEXAFLUOROPROPANE(1171-47-7) MS

Product Name2,2-BIS(4-CARBOXYPHENYL)HEXAFLUOROPROPANE

Molecular FormulaC17H10F6O4

Molecular Weight392.25

InChIInChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)

InChIKey PHQYMDAUTAXXFZ-UHFFFAOYSA-N

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

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2,2-BIS(4-CARBOXYPHENYL)HEXAFLUOROPROPANE(1171-47-7) MS
Mass

MS-IW-1789          
4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)dibenzoic acid
C17H10F6O4          (Mass of molecular ion:    392)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      39.0       1.2
      44.0       1.1
      45.0       3.0
      50.0       2.0
      51.0       1.8
      63.0       1.3
      65.0       1.6
      69.0       1.0
      74.0       1.0
      75.0       1.8
      76.0       1.9
      81.0       1.0
      82.0       1.6
      87.0       1.0
      91.0       1.4
      91.5       2.1
      96.0       2.0
     100.0       1.2
     105.0       1.6
     106.0       1.2
     107.0       1.3
     115.0       1.6
     116.0       1.7
     130.5       1.0
     139.0       2.5
     144.5       1.9
     145.0       1.1
     152.0       2.2
     153.0       2.1
     157.0       1.0
     163.0       3.5
     164.0       3.7
     165.0      41.3
     166.0       9.3
     167.0       1.0
     171.0       1.6
     179.0       5.3
     179.5       1.0
     181.0       3.2
     182.0       2.6
     183.0      14.4
     184.0       2.3
     193.0       1.0
     195.0       1.4
     199.0       1.1
     201.0       1.4
     209.0       3.5
     211.0       1.5
     212.0       1.7
     213.0       1.8
     214.0      37.5
     215.0      36.3
     216.0       5.3
     227.0       1.8
     231.0       1.1
     232.0       4.7
     233.0       9.2
     234.0       3.5
     235.0       2.9
     258.0       3.9
     259.0       1.9
     261.0       3.5
     277.0       4.4
     278.0       2.2
     279.0       1.6
     283.0       6.6
     284.0       1.1
     295.0       1.5
     303.0      14.1
     304.0       3.0
     305.0       3.3
     306.0       1.5
     323.0      17.5
     324.0       3.2
     327.0       1.1
     329.0       2.4
     346.0       1.7
     347.0      30.6
     348.0       7.3
     349.0       1.0
     361.0       1.0
     373.0       4.7
     374.0       1.2
     375.0       9.1
     376.0       1.8
     391.0      27.3
     392.0     100.0
     393.0      18.9
     394.0       2.5

400 MHz in DMSO-d6

2,2-BIS(4-CARBOXYPHENYL)HEXAFLUOROPROPANE(1171-47-7) MS

¹H NMR	399.65 MHz
C₁₇ H₁₀ F₆ O₄	0.034 g : 0.5 ml DMSO-d₆
4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)dibenzoic acid

    Assign.     Shift(ppm)

      A            13.3
      B             8.084
      C             7.508

     Hz     ppm     Int.

   3235.60   8.097    884
   3233.68   8.092    325
   3228.55   8.079    326
   3226.63   8.074   1000
   3004.83   7.519    517
   2996.49   7.498    513

in DMSO-d6