4-Fluorobenzonitrile(1194-02-1) MS
Product Name4-Fluorobenzonitrile
CAS1194-02-1
Molecular FormulaC7H4FN
Molecular Weight121.11
InChIInChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKey AEKVBBNGWBBYLL-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(F)C=C1
-
MassMS-NW-6601 p-fluorobenzonitrile C7H4FN (Mass of molecular ion: 121)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
31.0 2.5 37.0 2.4 38.0 1.4 39.0 2.0 49.0 1.3 50.0 6.7 51.0 2.2 57.0 3.8 60.5 2.2 61.0 1.8 62.0 1.3 63.0 1.8 64.0 1.2 68.0 3.0 69.0 2.4 70.0 4.7 73.0 1.1 74.0 2.6 75.0 5.5 76.0 3.0 81.0 1.5 88.0 1.2 93.0 2.3 94.0 27.1 95.0 5.3 99.0 1.2 100.0 2.2 101.0 1.4 120.0 1.3 121.0 100.0 122.0 7.9
90 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H4 F N 0.042 g : 0.5 ml CDCl3 p-fluorobenzonitrile 
Assign. Shift(ppm)
A 7.683 B 7.187 J(A,B)=9.1 Hz. J(A, F-19)= 5.1Hz. J(B, F-19)= 8.2Hz.
Hz ppm Int.698.50 7.800 70 695.88 7.770 600 695.19 7.763 197 693.69 7.746 216 690.75 7.713 627 690.06 7.706 211 689.06 7.694 268 688.56 7.689 233 686.81 7.669 854 685.50 7.655 53 683.94 7.637 241 681.69 7.612 842 679.13 7.583 117 654.06 7.304 118 651.50 7.275 856 649.25 7.250 226 645.81 7.211 124 644.63 7.198 194 643.25 7.183 1000 642.44 7.174 695 641.00 7.158 245 639.88 7.145 84 636.38 7.106 181 634.88 7.089 195 634.19 7.082 594 631.56 7.052 65
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
