1-Fluoro-3-iodobenzene(1121-86-4) 1H NMR
Product Name1-Fluoro-3-iodobenzene
CAS1121-86-4
Molecular FormulaC6H4FI
Molecular Weight222
InChIInChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey VSKSBSORLCDRHS-UHFFFAOYSA-N
SmilesC1(F)=CC=CC(I)=C1
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MassMS-NW-9214 m-fluoroiodobenzene C6H4FI (Mass of molecular ion: 222)
Source Temperature: 270 °C Sample Temperature: 160 °C Reservoir, 75 eV
31.0 2.3 37.0 3.5 38.0 3.2 39.0 1.9 49.0 2.7 50.0 16.7 51.0 6.6 56.0 1.0 57.0 1.9 61.0 2.7 62.0 2.8 63.0 2.3 68.0 8.5 69.0 9.8 73.0 2.5 74.0 10.8 75.0 45.6 76.0 4.0 92.0 1.7 93.0 2.4 94.0 8.3 95.0 95.7 96.0 6.3 111.0 3.1 127.0 8.9 222.0 100.0 223.0 6.7
parameter in TMS
400 MHz in CDCl3
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1H NMR 300 MHz C6 H4 F I 10 mol% in TMS m-fluoroiodobenzene 
Parameter ppm Hz
D(A) 7.337 D(B) 6.884 D(C) 6.881 D(D) 7.362 J(A,B) 2.50 J(A,C) 0.30 J(A,D) 1.57 J(A,X) 8.14 J(B,C) 8.38 J(B,D) 0.95 J(B,X) 8.42 J(C,D) 7.88 J(C,X) 5.85 J(D,X) -0.27 LOEMKER,J.E. ET AL. J.PHYS.CHEM. 72, 991 (1968)
Hz ppm Int.2219.07 7.397 23 2217.06 7.390 38 2215.61 7.385 151 2213.98 7.380 308 2212.39 7.375 364 2210.66 7.369 150 2209.98 7.367 128 2208.27 7.361 350 2207.45 7.358 451 2205.68 7.352 639 2203.89 7.346 1000 2201.35 7.338 155 2199.04 7.330 329 2197.61 7.325 257 2196.58 7.322 496 2194.82 7.316 183 2078.29 6.928 14 2076.35 6.921 47 2074.28 6.914 42 2071.16 6.904 769 2069.48 6.898 938 2068.49 6.895 412 2066.85 6.889 318 2065.79 6.886 555 2064.73 6.882 465 2060.81 6.869 375 2060.21 6.867 433 2058.30 6.861 745 2055.99 6.853 210 2050.80 6.836 21 2049.81 6.833 10
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1H NMR 399.65 MHz C6 H4 F I 0.05 ml : 0.5 ml CDCl3 m-fluoroiodobenzene Assign. Shift(ppm)
A 7.452 B 7.413 C 7.02 to 7.00
Hz ppm Int.2983.89 7.467 296 2982.30 7.463 368 2981.32 7.460 221 2980.35 7.458 333 2979.49 7.456 221 2978.27 7.453 257 2977.78 7.451 216 2976.07 7.447 375 2975.71 7.446 384 2975.10 7.445 364 2973.51 7.441 427 2968.63 7.429 282 2967.90 7.427 325 2967.04 7.425 317 2965.70 7.421 508 2964.23 7.418 203 2960.33 7.408 316 2959.84 7.407 275 2957.76 7.401 479 2956.05 7.397 225 2820.19 7.057 67 2819.58 7.056 72 2813.72 7.041 124 2813.23 7.040 115 2811.77 7.036 440 2811.16 7.035 375 2809.81 7.031 372 2807.62 7.026 355 2806.40 7.023 748 2805.05 7.019 1000 2801.64 7.011 383 2799.19 7.005 868 2798.22 7.002 481 2797.24 7.000 415 2793.33 6.990 79 2791.02 6.984 92 2788.94 6.979 32
in CDCl3
liquid film
