1,4-Phenylenediacetonitrile(622-75-3) IR2
Product Name1,4-Phenylenediacetonitrile
CAS622-75-3
Molecular FormulaC10H8N2
Molecular Weight156.18
InChIInChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2
InChIKey FUQCKESKNZBNOG-UHFFFAOYSA-N
SmilesC1(CC#N)=CC=C(CC#N)C=C1
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MassMS-NW-7859 p-phenylenediacetonitrile C10H8N2 (Mass of molecular ion: 156)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
27.0 1.1 28.0 1.0 38.0 1.0 39.0 4.4 50.0 3.3 51.0 5.6 52.0 1.8 62.0 2.1 63.0 5.8 64.0 2.8 65.0 1.5 74.0 1.1 75.0 2.8 76.0 3.1 77.0 4.9 78.0 1.6 87.0 1.0 88.0 1.9 89.0 9.3 90.0 2.1 101.0 3.3 102.0 4.6 103.0 3.1 116.0 100.0 117.0 9.6 127.0 1.6 128.0 4.6 129.0 5.6 130.0 2.1 155.0 2.7 156.0 25.8 157.0 3.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H8 N2 0.05 ml : 0.5 ml CDCl3 p-phenylenediacetonitrile 
Assign. Shift(ppm)
A 7.349 B 3.759
Hz ppm Int.658.25 7.350 1000 652.56 7.287 25 652.00 7.281 24 336.75 3.761 947
in CDCl3
KBr disc
nujol mull
