4-Fluorobenzotrifluoride(402-44-8) MS
Product Name4-Fluorobenzotrifluoride
CAS402-44-8
Molecular FormulaC7H4F4
Molecular Weight164.1
InChIInChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey UNNNAIWPDLRVRN-UHFFFAOYSA-N
SmilesC1(F)=CC=C(C(F)(F)F)C=C1
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MassMS-IW-8157 alpha,alpha,alpha,4-tetrafluorotoluene C7H4F4 (Mass of molecular ion: 164)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
31.0 1.8 37.0 1.1 38.0 1.1 50.0 5.3 51.0 2.4 57.0 2.6 61.0 1.2 62.0 1.9 63.0 3.4 68.0 2.7 69.0 5.7 72.5 2.7 73.0 1.1 74.0 4.2 75.0 13.8 76.0 1.1 81.0 1.0 82.0 1.6 88.0 1.8 93.0 2.4 94.0 3.5 95.0 13.5 99.0 1.9 113.0 2.9 114.0 50.8 115.0 3.4 123.0 1.0 125.0 3.7 143.0 3.8 144.0 3.1 145.0 86.4 146.0 6.6 163.0 25.9 164.0 100.0 165.0 7.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 F4 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha,4-tetrafluorotoluene 
Assign. Shift(ppm)
A 7.610 B 7.140
Hz ppm Int.3052.00 7.637 86 3051.27 7.635 100 3049.07 7.630 501 3048.46 7.628 553 3047.00 7.625 306 3046.26 7.623 264 3044.07 7.617 532 3043.33 7.615 592 3040.04 7.607 631 3039.31 7.605 575 3037.23 7.600 282 3036.38 7.598 317 3034.91 7.594 587 3034.30 7.593 551 3032.23 7.588 113 3031.49 7.586 97 2865.23 7.170 91 2864.50 7.168 105 2862.43 7.163 520 2861.69 7.161 563 2859.50 7.156 198 2853.27 7.140 1000 2847.17 7.125 196 2844.97 7.119 522 2844.24 7.117 487 2842.16 7.112 103 2841.43 7.110 86
in CDCl3
liquid film
