4-Propoxy-[1,1'-biphenyl]-4'-carbonitrile(52709-86-1) MS
Product Name4-Propoxy-[1,1'-biphenyl]-4'-carbonitrile
CAS52709-86-1
Molecular FormulaC16H15NO
Molecular Weight237.3
InChIInChI=1S/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3
InChIKey RZCQJZFWJZHMPK-UHFFFAOYSA-N
SmilesC1(C2=CC=C(OCCC)C=C2)=CC=C(C#N)C=C1
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MassMS-NW-4507 4'-propoxy-4-biphenylcarbonitrile C16H15NO (Mass of molecular ion: 237)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 2.6 27.0 5.9 39.0 3.0 41.0 5.9 43.0 6.4 51.0 1.0 55.0 1.4 63.0 1.8 75.0 1.1 113.0 1.1 115.0 1.0 127.0 1.0 139.0 3.0 140.0 6.8 141.0 1.2 151.0 2.1 164.0 1.5 166.0 8.8 167.0 2.1 177.0 2.3 178.0 1.4 194.0 3.2 195.0 100.0 196.0 14.2 197.0 1.2 237.0 25.8 238.0 4.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C16 H15 N O 0.044 g : 0.5 ml CDCl3 4'-propoxy-4-biphenylcarbonitrile 
Assign. Shift(ppm)
A 7.64 B 7.51 C 6.984 D 3.961 E 1.81 F 1.06
Hz ppm Int.686.31 7.664 35 683.88 7.637 1000 680.19 7.595 43 677.25 7.562 260 675.00 7.537 105 670.56 7.488 89 668.25 7.462 379 665.44 7.431 47 632.31 7.061 33 629.44 7.029 329 627.13 7.003 86 622.63 6.953 65 620.44 6.928 232 361.50 4.037 82 355.00 3.964 183 348.50 3.892 93 174.31 1.947 58 167.69 1.873 98 161.56 1.804 72 160.44 1.792 125 153.88 1.719 84 153.06 1.710 44 145.44 1.624 40 101.31 1.132 225 94.31 1.054 464 93.63 1.046 276 86.63 0.968 138 85.75 0.958 79
in CDCl3
KBr disc
