4-TERT-BUTYLPHTHALONITRILE(32703-80-3) MS
Product Name4-TERT-BUTYLPHTHALONITRILE
CAS32703-80-3
Molecular FormulaC12H12N2
Molecular Weight184.24
InChIInChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3
InChIKey LOTMIRVNJTVTSU-UHFFFAOYSA-N
SmilesC1(C#N)=CC=C(C(C)(C)C)C=C1C#N
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MassMS-NW-9459 4-tert-butylphthalonitrile C12H12N2 (Mass of molecular ion: 184)
Source Temperature: 120 °C Sample Temperature: 70 °C Direct, 75 eV
18.0 3.0 27.0 1.5 29.0 1.3 39.0 4.8 41.0 7.7 50.0 1.4 51.0 1.8 57.0 2.6 63.0 1.5 64.0 1.0 75.0 2.0 76.0 1.8 88.0 1.2 99.0 1.4 100.0 2.3 101.0 1.3 102.0 1.8 114.0 7.8 115.0 2.3 126.0 3.4 127.0 2.0 128.0 1.2 129.0 4.4 140.0 2.7 141.0 49.8 142.0 6.4 153.0 2.6 154.0 1.0 168.0 1.3 169.0 100.0 170.0 13.0 184.0 21.2 185.0 3.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H12 N2 0.030 g : 0.5 ml CDCl3 4-tert-butylphthalonitrile 
Assign. Shift(ppm)
A 7.827 B 7.76 C 1.369
Hz ppm Int.3129.39 7.831 54 3128.30 7.828 78 3126.95 7.825 55 3103.27 7.765 148 3101.81 7.762 172 547.24 1.370 1000
in CDCl3
KBr disc
nujol mull
