4-Nitrobenzonitrile(619-72-7) ESR
Product Name4-Nitrobenzonitrile
CAS619-72-7
Molecular FormulaC7H4N2O2
Molecular Weight148.12
InChIInChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
InChIKey NKJIFDNZPGLLSH-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-4610 p-nitrobenzonitrile C7H4N2O2 (Mass of molecular ion: 148)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 3.5 28.0 1.4 30.0 31.3 37.0 3.8 38.0 3.4 39.0 4.3 49.0 2.2 50.0 14.8 51.0 20.3 52.0 4.7 61.0 1.4 62.0 2.6 63.0 5.0 64.0 4.0 73.0 1.6 74.0 5.9 75.0 30.1 76.0 18.4 77.0 1.3 90.0 22.9 91.0 1.9 99.0 1.8 100.0 1.4 101.0 1.2 102.0 100.0 103.0 8.1 118.0 8.3 132.0 1.9 148.0 44.4 149.0 4.0
parameter in acetone
90 MHz in CDCl3
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1H NMR 300 MHz C7 H4 N2 O2 5 mol% in acetone p-nitrobenzonitrile 
Parameter ppm Hz
D(A) 8.15 D(B) 8.45 J(A,A') 2.7 J(A,B) 8.6 J(A,B') 0.4 J(A',B) 0.4 J(A',B') 8.6 J(B,B') 1.7 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.2542.04 8.473 109 2539.72 8.466 827 2537.69 8.459 301 2532.76 8.443 335 2530.69 8.436 999 2528.41 8.428 144 2451.59 8.172 144 2449.32 8.164 1000 2447.24 8.157 334 2442.32 8.141 301 2440.28 8.134 827 2437.96 8.127 109
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1H NMR 89.56 MHz C7 H4 N2 O2 0.048 g : 0.5 ml CDCl3 p-nitrobenzonitrile Assign. Shift(ppm)
A 8.369 B 7.923
Hz ppm Int.756.88 8.452 73 754.81 8.428 617 752.75 8.405 211 750.25 8.378 25 747.94 8.352 243 745.81 8.328 901 743.81 8.306 148 715.19 7.986 141 713.25 7.964 1000 711.06 7.940 270 709.00 7.917 27 706.25 7.886 214 704.19 7.863 633 702.13 7.840 85
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
REACTION WITH TERT-BUTYL-MGCL
ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF
ANION RADICAL(13C), ELECTRORED. IN DMF
