Fluorobenzene(462-06-6) IR2
Product NameFluorobenzene
CAS462-06-6
Molecular FormulaC6H5F
Molecular Weight96.1
InChIInChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
InChIKey PYLWMHQQBFSUBP-UHFFFAOYSA-N
SmilesC1(F)=CC=CC=C1
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MassMS-NW-0529 fluorobenzene C6H5F (Mass of molecular ion: 96)
Source Temperature: 230 °C Sample Temperature: 140 °C Reservoir, 75 eV
37.0 1.3 38.0 1.7 39.0 3.2 48.0 1.7 50.0 7.3 51.0 3.6 57.0 2.8 63.0 2.4 68.0 1.7 69.0 2.5 70.0 17.3 74.0 2.3 75.0 5.0 76.0 1.8 77.0 1.2 94.0 1.6 95.0 6.5 96.0 100.0 97.0 6.6
90 MHz in CDCl3
parameter in CCl4
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1H NMR 89.56 MHz C6 H5 F 0.04 ml : 0.5 ml CDCl3 fluorobenzene 
Assign. Shift(ppm)
A 7.31 B 7.13 C 7.03 A,B AND C WERE CONFIRMED BY LAOCN PROGRAM. HPM-02-295 IN CCL4
Hz ppm Int.667.69 7.456 125 666.94 7.447 131 666.31 7.440 148 664.63 7.422 97 663.94 7.414 99 663.56 7.410 91 662.31 7.396 150 660.19 7.372 421 659.06 7.359 349 658.31 7.351 386 657.19 7.338 304 655.38 7.318 303 654.31 7.306 512 653.94 7.302 513 651.81 7.278 785 651.00 7.269 835 648.69 7.244 240 647.88 7.235 324 646.25 7.216 976 645.44 7.207 562 643.94 7.191 402 642.88 7.179 550 642.00 7.169 750 640.69 7.154 599 638.94 7.135 812 638.00 7.124 1000 636.06 7.103 702 635.31 7.094 733 630.88 7.045 719 630.13 7.036 888 628.44 7.017 974 625.94 6.990 237 623.44 6.962 266 622.25 6.948 231 621.50 6.940 419 620.06 6.924 345
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1H NMR 300 MHz C6 H5 F 10 wt% in CCl4 fluorobenzene Parameter ppm Hz
D(A) 6.973 D(B) 7.241 D(C) 7.034 J(A,A') 2.74 J(A,B) 8.36 J(A,B') 0.43 J(A,C) 1.07 J(A,X) 8.91 J(A',B) 0.43 J(A',B') 8.36 J(A',C) 1.07 J(A',X) 8.91 J(B,B') 1.82 J(B,C) 7.47 J(B,X) 5.69 J(B',C) 7.47 J(B',X) 5.69 J(C,X) 0.22 CASTELLANO,S. ET AL. TETRAHEDRON LETT. 46, 4635 (1967)
Hz ppm Int.2186.05 7.287 61 2183.68 7.279 335 2181.46 7.272 170 2178.39 7.261 394 2176.27 7.254 785 2175.19 7.251 589 2172.61 7.242 143 2170.65 7.235 744 2169.95 7.233 768 2167.72 7.226 734 2164.98 7.217 116 2162.49 7.208 506 2160.89 7.203 292 2118.41 7.061 295 2117.34 7.058 557 2116.27 7.054 351 2111.46 7.038 214 2109.78 7.033 1000 2107.36 7.025 166 2103.54 7.012 323 2102.50 7.008 351 2101.09 7.004 914 2099.92 7.000 829 2097.68 6.992 222 2093.36 6.978 831 2092.30 6.974 806 2091.13 6.970 963 2088.30 6.961 250 2085.26 6.951 500 2082.45 6.941 818 2080.18 6.934 114
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
