4-TERT-BUTYL-4'-IODOBIPHENYL(320339-03-5) IR1
Product Name4-TERT-BUTYL-4'-IODOBIPHENYL
CAS320339-03-5
Molecular FormulaC16H17I
Molecular Weight336.21
InChIInChI=1S/C16H17I/c1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13/h4-11H,1-3H3
InChIKey HPIHETXXQCHXAU-UHFFFAOYSA-N
SmilesC1(C2=CC=C(I)C=C2)=CC=C(C(C)(C)C)C=C1
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MassMS-KW-0272 4-tert-butyl-4'-iodobiphenyl C16H17I (Mass of molecular ion: 336)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
29.0 1.5 39.0 2.3 41.0 8.0 50.0 1.1 51.0 1.8 55.0 1.0 57.0 5.5 63.0 2.2 69.5 1.3 70.0 1.0 74.0 1.0 75.0 2.0 76.0 7.4 77.0 1.6 81.5 1.4 82.0 11.2 82.5 7.3 83.0 11.8 83.5 1.7 88.0 2.5 89.0 3.4 94.5 1.1 102.0 1.0 104.5 2.2 115.0 2.3 117.0 1.1 126.0 1.2 127.0 1.2 139.0 1.4 146.5 22.5 147.0 3.3 150.0 1.6 151.0 3.6 152.0 8.9 153.0 4.9 154.0 6.6 160.5 5.9 165.0 10.1 166.0 4.5 167.0 1.2 176.0 2.1 177.0 1.9 178.0 9.0 179.0 8.3 180.0 1.4 191.0 1.2 193.0 2.6 194.0 14.5 195.0 2.6 293.0 10.0 294.0 1.5 321.0 100.0 322.0 16.5 323.0 1.3 336.0 61.0 337.0 10.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C16H17I 0.041 g : 0.5 ml CDCl3 4-tert-butyl-4'-iodobiphenyl 
Assign. Shift(ppm)
A 7.726 B 7.475 C 7.452 D 7.306 E 1.348
Hz ppm Int.3095.34 7.743 18 3092.90 7.737 125 3090.95 7.732 39 3086.31 7.720 42 3084.36 7.716 134 3082.04 7.710 17 2996.22 7.495 11 2994.88 7.492 43 2994.02 7.490 31 2992.31 7.485 23 2988.53 7.476 35 2986.21 7.470 171 2984.62 7.466 55 2982.55 7.461 53 2981.21 7.458 162 2978.64 7.451 28 2974.98 7.442 19 2973.27 7.438 28 2972.42 7.436 39 2927.13 7.322 21 2924.81 7.316 137 2922.86 7.312 41 2918.22 7.300 40 2916.26 7.295 120 2913.82 7.289 14 538.95 1.349 1000
KBr disk
Nujol
