4-N-BUTOXYPHTHALONITRILE(81560-32-9) IR1
Product Name4-N-BUTOXYPHTHALONITRILE
CAS81560-32-9
Molecular FormulaC12H12N2O
Molecular Weight200.24
InChIInChI=1S/C12H12N2O/c1-2-3-6-15-12-5-4-10(8-13)11(7-12)9-14/h4-5,7H,2-3,6H2,1H3
InChIKey AVGCGXBXMPWLOW-UHFFFAOYSA-N
SmilesC1(C#N)=CC=C(OCCCC)C=C1C#N
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MassMS-NW-9735 4-butoxyphthalonitrile C12H12N2O (Mass of molecular ion: 200)
Source Temperature: 160 °C Sample Temperature: 100 °C Direct, 75 eV
26.0 1.0 27.0 12.1 28.0 5.0 29.0 51.8 30.0 1.3 37.0 1.7 38.0 1.8 39.0 11.8 40.0 1.6 41.0 70.0 42.0 3.0 50.0 1.9 51.0 1.7 52.0 1.6 53.0 1.7 55.0 6.6 56.0 68.8 57.0 100.0 58.0 4.9 62.0 2.2 63.0 2.5 64.0 4.2 75.0 1.9 76.0 2.5 88.0 2.3 89.0 2.7 100.0 5.6 101.0 1.5 102.0 1.1 115.0 3.7 116.0 6.2 117.0 1.0 127.0 9.5 128.0 1.5 129.0 2.0 143.0 1.4 144.0 60.8 145.0 78.6 146.0 7.5 157.0 7.4 158.0 1.2 200.0 87.4 201.0 25.1 202.0 2.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H12 N2 O 0.030 g : 0.5 ml CDCl3 4-butoxyphthalonitrile 
Assign. Shift(ppm)
A 7.716 B 7.268 C 7.199 D 4.067 E 1.817 F 1.507 G 0.994
Hz ppm Int.3088.26 7.728 330 3079.47 7.706 361 2906.13 7.272 301 2903.56 7.266 356 2882.45 7.213 233 2879.88 7.207 192 2873.78 7.191 208 2871.09 7.185 180 1632.08 4.084 288 1625.61 4.068 570 1619.14 4.052 285 741.21 1.855 65 734.74 1.839 168 731.45 1.831 64 728.27 1.823 164 727.42 1.821 181 725.71 1.816 133 721.80 1.807 74 720.70 1.804 101 719.48 1.801 176 713.13 1.785 78 620.61 1.553 42 613.16 1.535 135 607.30 1.520 84 605.59 1.516 200 599.98 1.502 86 598.02 1.497 206 592.65 1.483 42 590.58 1.478 131 583.25 1.460 39 404.30 1.012 504 396.97 0.994 1000 389.53 0.975 431
in CDCl3
KBr disc
nujol mull
