4-Iodophenetole(699-08-1) MS
Product Name4-Iodophenetole
CAS699-08-1
Molecular FormulaC8H9IO
Molecular Weight248.06
InChIInChI=1S/C8H9IO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKey VSIIHWOJPSSIDI-UHFFFAOYSA-N
SmilesC1(OCC)=CC=C(I)C=C1
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MassMS-IW-1368 p-iodophenetole C8H9IO (Mass of molecular ion: 248)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 1.1 29.0 2.1 38.0 1.7 39.0 4.2 50.0 2.8 62.0 1.6 63.0 5.3 64.0 5.5 65.0 14.9 66.0 1.0 74.0 1.3 75.0 1.1 76.0 4.0 77.0 1.4 92.0 3.0 93.0 26.8 94.0 1.9 191.0 3.2 203.0 2.1 219.0 1.4 220.0 90.8 221.0 6.1 248.0 100.0 249.0 8.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H9 I O 0.04 ml : 0.5 ml CDCl3 p-iodophenetole 
Assign. Shift(ppm)
A 7.523 B 6.655 C 3.968 D 1.387 J(A,B)=9.0HZ J(C,D)=7.0HZ
Hz ppm Int.681.81 7.613 49 678.63 7.578 479 677.94 7.570 162 676.44 7.553 146 671.88 7.503 166 669.63 7.477 576 666.50 7.442 60 603.19 6.736 58 600.06 6.701 489 597.81 6.675 138 593.19 6.624 134 591.00 6.599 388 366.38 4.091 119 359.38 4.013 402 352.38 3.935 428 345.50 3.858 148 131.13 1.465 481 124.19 1.387 1000 117.13 1.308 429
in CDCl3
KBr disc
nujol mull
