Product NamePhthalonitrile
CAS91-15-6
Molecular FormulaC8H4N2
Molecular Weight128.13
InChIInChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
InChIKey XQZYPMVTSDWCCE-UHFFFAOYSA-N
SmilesC1(C#N)=CC=CC=C1C#N
Mass
MS-NW-0408 phthalonitrile C8H4N2 (Mass of molecular ion: 128)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
37.0 2.1 38.0 1.2 39.0 1.4 49.0 1.2 50.0 7.6 51.0 3.2 52.0 1.4 63.0 1.3 64.0 4.8 74.0 2.1 75.0 7.5 76.0 5.5 77.0 2.5 88.0 1.5 99.0 1.4 100.0 3.0 101.0 19.1 102.0 2.7 128.0 100.0 129.0 9.4
90 MHz in DMSO-d6
1H NMR | 89.56 MHz |
C8 H4 N2 | 0.037 g : 0.5 ml DMSO-d6 |
phthalonitrile |
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Assign. Shift(ppm) |
Hz ppm Int.
740.19 8.265 36 739.13 8.253 46 735.63 8.214 500 732.25 8.177 524 730.44 8.156 433 729.31 8.144 550 726.63 8.114 992 726.25 8.110 961 724.19 8.087 81 722.44 8.067 294 719.75 8.037 297 716.00 7.995 1000 712.94 7.961 514 711.81 7.948 424 710.00 7.928 524 706.50 7.889 500 704.31 7.865 28 703.13 7.851 46 702.06 7.839 34
KBr disc
nujol mull
ANION RADICAL, RED. WITH ALKALI METAL IN DME-THF
Phthalonitrile(91-15-6) IR2 Atlas of Related Products
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