4-BROMO-2,2-DIPHENYLBUTYRONITRILE(39186-58-8) IR2
Product Name4-BROMO-2,2-DIPHENYLBUTYRONITRILE
CAS39186-58-8
Molecular FormulaC16H14BrN
Molecular Weight300.2
InChIInChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2
InChIKey IGYSFJHVFHNOEI-UHFFFAOYSA-N
SmilesC(C1C=CC=CC=1)(C1C=CC=CC=1)(C#N)CCBr
-
MassMS-NW-9676 4-bromo-2,2-diphenylbutyronitrile C16H14BrN (Mass of molecular ion: 299)
Source Temperature: 170 °C Sample Temperature: 130 °C Direct, 75 eV
27.0 1.4 51.0 1.7 77.0 1.4 115.0 1.8 116.0 1.0 152.0 1.4 163.0 1.5 164.0 2.3 165.0 32.2 166.0 5.3 177.0 2.0 178.0 1.2 190.0 8.3 191.0 6.4 192.0 100.0 193.0 16.7 194.0 1.3 204.0 1.3 299.0 30.8 300.0 5.6 301.0 30.4 302.0 5.4
400 MHz in CDCl3
-
1H NMR 399.65 MHz C16 H14 Br N 0.034 g : 0.5 ml CDCl3 4-bromo-2,2-diphenylbutyronitrile 
Assign. Shift(ppm)
A 7.52 B 7.47 C 3.494 D 3.087
Hz ppm Int.3010.13 7.532 46 3007.81 7.527 297 3006.84 7.524 416 3005.25 7.520 145 3002.93 7.514 1000 3000.12 7.507 66 2998.05 7.502 61 2996.34 7.498 48 2991.82 7.487 106 2988.89 7.479 75 2987.43 7.476 92 2986.33 7.473 53 2984.74 7.469 39 2983.40 7.466 82 2982.18 7.462 46 2981.20 7.460 34 2978.52 7.453 50 1405.76 3.518 90 1399.41 3.502 60 1397.95 3.498 65 1396.61 3.495 66 1394.29 3.489 60 1390.75 3.480 30 1388.55 3.475 117 1242.19 3.109 109 1239.87 3.103 30 1236.33 3.094 52 1234.13 3.089 62 1232.67 3.085 63 1231.20 3.081 55 1224.98 3.066 87
in CDCl3
KBr disc
nujol mull
