1,3-Dicyanobenzene(626-17-5) IR1
Product Name1,3-Dicyanobenzene
CAS626-17-5
Molecular FormulaC8H4N2
Molecular Weight128.13
InChIInChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
InChIKey LAQPNDIUHRHNCV-UHFFFAOYSA-N
SmilesC1(C#N)=CC=CC(C#N)=C1
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MassMS-NW-1451 isophthalonitrile C8H4N2 (Mass of molecular ion: 128)
Source Temperature: 250 °C Sample Temperature: 170 °C Reservoir, 75 eV
26.0 1.9 37.0 2.9 38.0 2.2 39.0 2.4 49.0 1.7 50.0 11.2 51.0 4.3 52.0 2.2 61.0 1.1 62.0 1.3 63.0 1.7 64.0 5.7 74.0 2.8 75.0 9.5 76.0 6.5 77.0 3.3 88.0 1.9 99.0 1.7 100.0 3.2 101.0 20.4 102.0 2.9 128.0 100.0 129.0 9.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H4 N2 0.043 g : 0.5 ml CDCl3 isophthalonitrile 
Assign. Shift(ppm)
A 7.99 B 7.96 C 7.71
Hz ppm Int.719.88 8.038 26 717.44 8.011 116 716.13 7.997 540 715.19 7.986 1000 713.56 7.968 378 708.69 7.914 617 707.88 7.904 638 706.88 7.893 559 706.56 7.890 549 700.94 7.827 40 695.63 7.768 357 694.13 7.751 213 689.31 7.697 223 688.69 7.690 204 687.38 7.676 124 685.25 7.652 126 680.88 7.603 75 679.50 7.588 89
in CDCl3
KBr disc
nujol mull
