2,6-Difluorobenzonitrile(1897-52-5) MS
Product Name2,6-Difluorobenzonitrile
CAS1897-52-5
Molecular FormulaC7H3F2N
Molecular Weight139.1
InChIInChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChIKey BNBRIFIJRKJGEI-UHFFFAOYSA-N
SmilesC(#N)C1=C(F)C=CC=C1F
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MassMS-IW-9018 2,6-difluorobenzonitrile C7H3F2N (Mass of molecular ion: 139)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
31.0 4.0 37.0 1.4 38.0 1.2 50.0 2.3 51.0 1.6 56.0 1.1 57.0 2.9 61.0 1.9 62.0 3.1 63.0 2.6 64.0 2.0 68.0 3.0 69.0 1.5 69.5 2.9 70.0 1.6 74.0 1.1 75.0 4.5 81.0 1.5 82.0 1.3 87.0 1.4 88.0 9.2 89.0 4.0 93.0 1.5 94.0 3.7 95.0 1.2 99.0 1.4 100.0 1.1 112.0 13.4 113.0 3.3 119.0 2.1 139.0 100.0 140.0 8.0
400 MHz in CDCl3
parameter in DMSO-d6
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1H NMR 399.65 MHz C7 H3 F2 N 0.042 g : 0.5 ml CDCl3 2,6-difluorobenzonitrile 
Assign. Shift(ppm)
A 7.644 B 7.089
Hz ppm Int.3070.31 7.683 151 3063.96 7.667 306 3061.65 7.661 259 3057.62 7.651 179 3055.42 7.646 615 3053.10 7.640 189 3048.95 7.630 263 3046.75 7.624 338 3040.41 7.608 170 2842.53 7.113 374 2841.67 7.111 492 2840.94 7.109 688 2838.62 7.103 54 2833.86 7.091 1000 2833.01 7.089 881 2832.28 7.087 955 2828.61 7.078 54 2825.20 7.070 630 2824.46 7.068 454 2823.61 7.066 348
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1H NMR 300 MHz C7 H3 F2 N in DMSO-d6 at 60C 2,6-difluorobenzonitrile Parameter ppm Hz
D(A) 7.37 D(B) 7.91 J(A,A') 0.8 J(A,B) 8.7 J(A,X) 9.1 J(A,X') -0.9 J(A',B) 8.7 J(A',X) -0.9 J(A',X') 9.1 J(B,X) 6.6 J(B,X') 6.6 J(X,X') 0.0 ABRAHAM,R.J. & MACDONALD,D.B. J.CHEM.SOC. B 1967, 835
Hz ppm Int.2388.52 7.962 93 2381.75 7.939 209 2379.86 7.933 182 2375.19 7.917 123 2373.09 7.910 396 2371.17 7.904 142 2366.58 7.889 165 2364.44 7.881 214 2357.95 7.860 115 2219.45 7.398 555 2210.73 7.369 1000 2202.26 7.341 518
in CDCl3
KBr disc
nujol mull
