2-Fluorobenzonitrile(394-47-8) MS
Product Name2-Fluorobenzonitrile
CAS394-47-8
Molecular FormulaC7H4FN
Molecular Weight121.11
InChIInChI=1S/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey GDHXJNRAJRCGMX-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC=C1F
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MassMS-NW-6420 o-fluorobenzonitrile C7H4FN (Mass of molecular ion: 121)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 1.1 31.0 3.0 37.0 2.8 38.0 1.9 39.0 2.9 46.0 1.5 49.0 1.4 50.0 8.0 51.0 3.0 52.0 1.4 57.0 4.0 60.5 1.9 61.0 1.6 62.0 1.1 63.0 1.7 64.0 1.2 68.0 3.7 69.0 2.5 70.0 4.7 74.0 2.6 75.0 5.7 76.0 3.4 81.0 1.4 88.0 1.1 93.0 2.0 94.0 26.1 95.0 6.0 99.0 1.0 100.0 2.5 101.0 1.4 120.0 1.5 121.0 100.0 122.0 8.2
400 MHz in CDCl3
parameter in CCl4
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1H NMR 399.65 MHz C7 H4 F N 0.05 ml : 0.5 ml CDCl3 o-fluorobenzonitrile 
Assign. Shift(ppm)
A 7.66 B 7.641 C 7.309 D 7.243
Hz ppm Int.3072.51 7.689 181 3070.80 7.684 262 3067.14 7.675 229 3065.31 7.670 445 3064.45 7.668 401 3063.23 7.665 1000 3059.57 7.656 277 3057.86 7.652 703 3057.25 7.650 913 3056.64 7.649 588 3055.54 7.646 906 3049.80 7.632 684 3048.46 7.628 271 2928.96 7.329 495 2927.98 7.327 491 2921.26 7.310 758 2920.53 7.308 669 2913.70 7.291 398 2912.60 7.288 404 2904.54 7.268 365 2903.44 7.265 365 2902.22 7.262 163 2896.73 7.249 258 2895.51 7.246 613 2894.53 7.243 605 2887.21 7.225 252 2886.47 7.223 406 2885.50 7.221 270
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1H NMR 300 MHz C7 H4 F N 10 vol% in CCl4 o-fluorobenzonitrile Parameter ppm Hz
D(A) 7.62 D(B) 7.29 D(C) 7.63 D(D) 7.22 D(X) 6.82 J(A,B) 7.82 J(A,C) 1.78 J(A,D) 0.40 J(A,X) 6.43 J(B,C) 7.61 J(B,D) 1.04 J(B,X) -0.24 J(C,D) 8.55 J(C,X) 5.43 J(D,X) 9.01 ROARK,J.L. & SMITH,W.B. J.PHYS.CHEM. 73, 1046 (1969) F-19 REFERENCE : 1,1,2,2-TETRACHLORO-3,3,4,4-TETRAFLUOROCYCLOBUTANE
Hz ppm Int.2301.04 7.670 180 2299.25 7.664 277 2295.37 7.651 304 2294.23 7.647 499 2293.58 7.645 578 2292.36 7.641 956 2290.41 7.635 175 2287.69 7.626 736 2285.98 7.620 1000 2284.91 7.616 970 2282.54 7.608 126 2279.93 7.600 352 2278.38 7.595 948 2194.86 7.316 443 2194.01 7.313 517 2187.42 7.291 903 2186.13 7.287 584 2179.84 7.266 354 2179.50 7.265 356 2178.50 7.262 455 2175.31 7.251 573 2174.41 7.248 427 2172.14 7.240 120 2168.48 7.228 109 2166.33 7.221 894 2165.29 7.218 747 2163.57 7.212 169 2157.81 7.193 528 2156.34 7.188 287
in CDCl3
liquid film
4880 A,200 M,liquid
