2,2-BIS(4-CARBOXYPHENYL)HEXAFLUOROPROPANE(1171-47-7) Raman
Product Name2,2-BIS(4-CARBOXYPHENYL)HEXAFLUOROPROPANE
CAS1171-47-7
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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MassMS-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
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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
KBr disc
nujol mull
