4-Fluorophenylacetonitrile(459-22-3) 13C NMR
Product Name4-Fluorophenylacetonitrile
CAS459-22-3
Molecular FormulaC8H6FN
Molecular Weight135.14
InChIInChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey JHQBLYITVCBGTO-UHFFFAOYSA-N
SmilesC1(CC#N)=CC=C(F)C=C1
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MassMS-NW-5675 p-fluorophenylacetonitrile C8H6FN (Mass of molecular ion: 135)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
28.0 1.8 31.0 2.5 37.0 1.7 38.0 1.8 39.0 3.5 50.0 5.1 51.0 3.4 56.0 1.5 57.0 8.5 57.5 1.0 61.0 2.3 62.0 3.4 63.0 4.4 64.0 1.5 67.5 2.4 68.0 1.5 69.0 2.2 70.0 1.2 74.0 2.2 75.0 5.7 76.0 1.6 81.0 4.5 82.0 2.2 83.0 5.2 87.0 1.5 88.0 2.2 89.0 2.2 94.0 1.1 95.0 3.2 96.0 1.0 105.0 1.0 106.0 1.4 107.0 25.1 108.0 42.8 109.0 11.1 114.0 1.1 115.0 11.5 116.0 2.0 132.0 1.2 134.0 48.8 135.0 100.0 136.0 8.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H6 F N 0.04 ml : 0.5 ml CDCl3 p-fluorophenylacetonitrile 
Assign. Shift(ppm)
A 7.28 B 7.07 C 3.712 J(A,F-19)=5.3HZ, J(B,F-19)=8.6HZ
Hz ppm Int.661.81 7.390 92 661.13 7.382 206 660.44 7.375 159 659.38 7.363 71 658.69 7.355 96 658.06 7.348 60 656.56 7.331 111 655.88 7.324 233 655.25 7.317 220 654.56 7.309 164 652.13 7.282 412 650.25 7.261 170 649.38 7.251 150 646.88 7.223 398 644.88 7.201 71 644.25 7.194 85 643.63 7.187 54 642.44 7.174 108 639.81 7.144 583 637.44 7.118 148 634.13 7.081 96 633.31 7.072 121 631.44 7.051 670 629.13 7.025 153 624.88 6.978 96 622.56 6.952 264 332.69 3.715 961 332.31 3.711 1000
in CDCl3
liquid film
