4-Bromofluorobenzene(460-00-4) MS
Product Name4-Bromofluorobenzene
CAS460-00-4
Molecular FormulaC6H4BrF
Molecular Weight175
InChIInChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey AITNMTXHTIIIBB-UHFFFAOYSA-N
SmilesC1(Br)=CC=C(F)C=C1
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MassMS-NW-0995 p-bromofluorobenzene C6H4BrF (Mass of molecular ion: 174)
Source Temperature: 240 °C Sample Temperature: 130 °C Reservoir, 75 eV
18.0 1.0 28.0 3.0 31.0 1.8 37.0 3.5 38.0 3.0 39.0 1.4 47.0 1.2 49.0 2.4 50.0 12.4 51.0 4.3 57.0 1.6 61.0 2.3 62.0 2.4 63.0 1.9 68.0 6.3 69.0 6.7 73.0 2.2 74.0 8.1 75.0 33.2 76.0 2.9 87.0 3.5 88.0 3.3 92.0 1.4 93.0 2.5 94.0 8.3 95.0 100.0 96.0 6.8 174.0 96.8 175.0 7.0 176.0 92.9 177.0 6.1
parameter in TMS
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Br F 10 mol% in TMS p-bromofluorobenzene 
Parameter ppm Hz
D(A) 7.311 D(B) 6.794 J(A,A') 2.55 J(A,B) 8.79 J(A,B') 0.26 J(A,X) 4.83 J(A',B) 0.26 J(A',B') 8.79 J(A',X) 4.83 J(B,B') 3.16 J(B,X) 8.18 J(B',X) 8.18 LOEMKER,J.E. ET AL. J.PHYS.CHEM. 72, 991 (1968)
Hz ppm Int.2203.82 7.346 78 2200.37 7.335 794 2198.17 7.327 374 2196.68 7.322 390 2195.19 7.317 322 2194.09 7.314 471 2192.70 7.309 361 2191.32 7.304 916 2189.20 7.297 271 2187.80 7.293 179 2186.46 7.288 846 2183.57 7.279 117 2050.13 6.834 92 2046.70 6.822 883 2044.45 6.815 291 2039.95 6.800 430 2038.44 6.795 1000 2037.68 6.792 955 2035.69 6.786 279 2034.21 6.781 107 2031.14 6.770 468 2029.58 6.765 608 2026.53 6.755 116
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1H NMR 89.56 MHz C6 H4 Br F 0.04 ml : 0.5 ml CDCl3 p-bromofluorobenzene Assign. Shift(ppm)
A 7.420 B 6.938 J(A,B)=9.1HZ J(A,F-19)=4.9HZ J(B,F-19)=8.3HZ
Hz ppm Int.672.56 7.510 629 672.00 7.504 200 670.94 7.492 87 670.25 7.484 200 667.63 7.455 651 667.06 7.449 211 665.75 7.434 269 665.38 7.430 243 663.44 7.408 935 660.88 7.380 239 660.25 7.373 145 658.50 7.353 917 655.25 7.317 105 632.56 7.063 99 629.38 7.028 928 627.00 7.001 230 624.31 6.971 103 622.56 6.952 199 621.06 6.935 1000 620.25 6.926 753 618.69 6.909 246 617.00 6.890 66 614.19 6.858 184 612.50 6.839 193 611.94 6.833 648 608.63 6.796 55
in CDCl3
liquid film
4880 A,200 M,liquid
