1-Chloro-4-iodobenzene(637-87-6) Raman
Product Name1-Chloro-4-iodobenzene
CAS637-87-6
Molecular FormulaC6H4ClI
Molecular Weight238.45
InChIInChI=1S/C6H4ClI/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey GWQSENYKCGJTRI-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C(I)C=C1
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MassMS-NW-7703 p-chloroiodobenzene C6H4ClI (Mass of molecular ion: 238)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
36.0 1.0 37.0 3.8 38.0 3.3 49.0 3.0 50.0 27.1 51.0 7.2 61.0 1.6 73.0 4.5 74.0 15.8 75.0 46.5 76.0 11.0 84.0 1.6 85.0 3.9 87.0 1.3 110.0 1.4 111.0 91.0 112.0 6.5 113.0 29.0 114.0 1.9 119.0 5.3 120.0 1.8 127.0 3.9 128.0 1.3 238.0 100.0 239.0 6.9 240.0 32.3 241.0 2.2
parameter in TMS
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Cl I 10 mol% in TMS p-chloroiodobenzene 
Parameter ppm Hz
D(A) 6.941 D(B) 7.479 J(A,A') 2.54 J(A,B) 8.41 J(A,B') 0.33 J(A',B) 0.33 J(A',B') 8.41 J(B,B') 2.22 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
Hz ppm Int.2250.87 7.503 101 2248.13 7.494 892 2246.14 7.487 304 2241.50 7.472 322 2239.49 7.465 1000 2236.77 7.456 119 2089.24 6.964 119 2086.52 6.955 998 2084.50 6.948 322 2079.87 6.933 304 2077.87 6.926 894 2075.13 6.917 101
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1H NMR 89.56 MHz C6 H4 Cl I 0.041 g : 0.5 ml CDCl3 p-chloroiodobenzene Assign. Shift(ppm)
A 7.593 B 7.078
Hz ppm Int.687.81 7.680 87 685.13 7.650 689 683.06 7.627 239 680.69 7.601 62 680.38 7.597 66 678.50 7.576 303 676.38 7.553 993 673.75 7.523 155 640.31 7.150 146 637.69 7.121 1000 635.56 7.097 293 633.56 7.075 61 632.81 7.066 67 631.00 7.046 256 628.94 7.023 692 626.25 6.993 91
in CDCl3
KBr disc
nujol mull
