1-Fluoro-4-iodobenzene(352-34-1) 13C NMR
Product Name1-Fluoro-4-iodobenzene
CAS352-34-1
Molecular FormulaC6H4FI
Molecular Weight222
InChIInChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey KGNQDBQYEBMPFZ-UHFFFAOYSA-N
SmilesC1(F)=CC=C(I)C=C1
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MassMS-NW-7538 p-fluoroiodobenzene C6H4FI (Mass of molecular ion: 222)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
31.0 2.0 37.0 3.4 38.0 3.0 39.0 1.7 49.0 2.5 50.0 15.2 51.0 5.8 57.0 1.9 61.0 2.3 62.0 2.3 63.0 1.9 68.0 6.7 69.0 8.3 73.0 2.3 74.0 8.5 75.0 39.7 76.0 3.9 92.0 1.5 93.0 1.8 94.0 6.4 95.0 77.3 96.0 5.4 111.0 2.2 127.0 5.1 222.0 100.0 223.0 7.0
parameter in TMS
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 F I 10 mol% in TMS p-fluoroiodobenzene 
Parameter ppm Hz
D(A) 7.492 D(B) 6.671 J(A,A') 2.31 J(A,B) 8.69 J(A,B') 0.29 J(A,X) 5.10 J(A',B) 0.29 J(A',B') 8.69 J(A',X) 5.10 J(B,B') 3.10 J(B,X) 8.39 J(B',X) 8.39 LOEMKER,J.E. ET AL. J.PHYS.CHEM. 72, 991 (1968)
Hz ppm Int.2257.93 7.526 73 2254.74 7.516 681 2252.48 7.508 315 2250.69 7.502 339 2249.12 7.497 307 2248.32 7.494 450 2245.74 7.486 757 2243.28 7.478 237 2240.62 7.469 692 2237.93 7.460 106 2013.11 6.710 81 2009.92 6.700 724 2007.71 6.692 249 2003.13 6.677 446 2001.49 6.672 965 2001.02 6.670 1000 1998.81 6.663 239 1997.77 6.659 107 1994.17 6.647 402 1992.61 6.642 566 1989.83 6.633 104
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1H NMR 89.56 MHz C6 H4 F I 0.05 ml : 0.5 ml CDCl3 p-fluoroiodobenzene Assign. Shift(ppm)
A 7.594 B 6.806 HPM-02-310
Hz ppm Int.690.63 7.712 80 689.75 7.702 57 687.50 7.677 579 685.31 7.652 254 682.31 7.619 620 680.69 7.601 334 680.13 7.595 318 678.50 7.576 736 675.50 7.543 299 673.31 7.518 701 670.13 7.483 96 668.50 7.465 30 668.13 7.461 30 621.25 6.937 96 618.13 6.902 700 615.94 6.878 224 612.75 6.842 146 611.31 6.826 254 609.56 6.807 1000 607.38 6.782 262 606.00 6.767 114 602.81 6.731 210 600.56 6.706 566 597.38 6.671 71 595.44 6.649 30
in CDCl3
liquid film
