1-Chloro-3-fluorobenzene(625-98-9) 1H NMR
Product Name1-Chloro-3-fluorobenzene
CAS625-98-9
Molecular FormulaC6H4ClF
Molecular Weight130.55
InChIInChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey VZHJIJZEOCBKRA-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC(F)=C1
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MassMS-NW-1004 m-chlorofluorobenzene C6H4ClF (Mass of molecular ion: 130)
Source Temperature: 260 °C Sample Temperature: 130 °C Reservoir, 75 eV
31.0 1.1 37.0 1.8 38.0 1.5 39.0 1.0 49.0 1.2 50.0 5.9 51.0 2.3 57.0 1.1 61.0 1.4 62.0 1.3 63.0 1.8 65.0 2.7 66.0 1.0 68.0 3.3 69.0 3.4 70.0 1.0 73.0 1.6 74.0 4.4 75.0 14.6 76.0 1.2 93.0 2.0 94.0 6.2 95.0 41.0 96.0 2.7 109.0 1.3 130.0 100.0 131.0 6.7 132.0 31.6 133.0 2.1
400 MHz in CDCl3
90 MHz in CDCl3
parameter in TMS
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1H NMR 399.65 MHz C6 H4 Cl F 0.05 ml : 0.5 ml CDCl3 m-chlorofluorobenzene 
Assign. Shift(ppm)
A 7.213 B 7.097 C 7.055 D 6.926
Hz ppm Int.2894.65 7.243 420 2888.55 7.228 492 2886.35 7.223 942 2880.25 7.207 1000 2878.30 7.203 664 2872.19 7.187 689 2845.70 7.121 45 2844.60 7.118 62 2843.87 7.116 92 2842.77 7.114 133 2841.43 7.110 649 2841.19 7.110 649 2840.45 7.108 750 2839.60 7.106 765 2838.50 7.103 784 2835.21 7.095 70 2833.37 7.090 455 2832.40 7.088 507 2831.42 7.085 652 2830.44 7.083 625 2826.17 7.072 635 2824.10 7.067 851 2822.02 7.062 528 2819.70 7.056 77 2817.63 7.051 622 2815.31 7.045 838 2813.23 7.040 571 2780.03 6.957 30 2777.83 6.951 487 2776.86 6.949 538 2775.39 6.945 450 2774.41 6.943 440 2769.53 6.930 821 2768.43 6.928 834 2766.97 6.924 777 2765.99 6.922 766 2761.11 6.909 425 2760.13 6.907 431 2758.67 6.903 390 2757.69 6.901 384
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1H NMR 89.56 MHz C6 H4 Cl F 0.02 ml : 0.5 ml CDCl3 m-chlorofluorobenzene Assign. Shift(ppm)
A 6.83 to 7.41
Hz ppm Int.662.81 7.401 144 655.06 7.315 190 654.31 7.306 307 649.13 7.248 393 648.06 7.237 146 646.50 7.219 649 643.06 7.181 253 641.94 7.168 486 641.25 7.161 1000 640.00 7.147 591 639.25 7.138 685 638.69 7.132 752 636.81 7.111 317 634.88 7.089 216 633.50 7.074 247 632.38 7.061 403 631.94 7.057 319 630.88 7.045 314 630.25 7.038 443 629.81 7.033 438 628.56 7.019 319 627.75 7.010 200 624.69 6.976 204 624.06 6.969 324 623.19 6.959 173 621.81 6.943 287 620.63 6.930 141 614.56 6.862 246
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1H NMR 300 MHz C6 H4 Cl F 10 mol% in TMS m-chlorofluorobenzene Parameter ppm Hz
D(A) 6.980 D(B) 6.814 D(C) 7.094 D(D) 7.009 J(A,B) 2.45 J(A,C) 0.39 J(A,D) 2.01 J(A,X) 8.66 J(B,C) 8.42 J(B,D) 0.89 J(B,X) 8.23 J(C,D) 8.02 J(C,X) 6.08 J(D,X) -0.59 LOEMKER,J.E. ET AL. J.PHYS.CHEM. 72, 991 (1968)
Hz ppm Int.2140.42 7.135 196 2138.50 7.128 78 2133.83 7.113 336 2131.93 7.106 485 2126.06 7.087 557 2124.76 7.083 308 2123.67 7.079 360 2118.21 7.061 433 2117.85 7.059 439 2107.70 7.026 472 2106.43 7.021 699 2105.74 7.019 671 2104.52 7.015 715 2100.61 7.002 391 2100.05 7.000 348 2098.79 6.996 1000 2097.10 6.990 932 2091.80 6.973 354 2089.70 6.966 588 2087.65 6.959 319 2053.93 6.846 281 2052.88 6.843 284 2051.51 6.838 271 2050.47 6.835 250 2045.83 6.819 423 2043.85 6.813 493 2042.20 6.807 460 2037.78 6.793 232 2036.51 6.788 231 2035.22 6.784 240 2033.97 6.780 201
in CDCl3
liquid film
4880 A,100M,liquid
