p-Tolunitrile(104-85-8) 13C NMR
Product Namep-Tolunitrile
CAS104-85-8
Molecular FormulaC8H7N
Molecular Weight117.15
InChIInChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
InChIKey VCZNNAKNUVJVGX-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(C)C=C1
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MassMS-NW-0881 p-tolunitrile C8H7N (Mass of molecular ion: 117)
Source Temperature: 290 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.7 37.0 2.6 38.0 3.6 39.0 10.4 41.0 1.1 50.0 5.2 51.0 5.6 52.0 2.0 61.0 2.5 62.0 4.8 63.0 10.6 64.0 5.3 65.0 2.6 74.0 1.3 75.0 2.6 76.0 2.3 77.0 1.1 87.0 1.6 88.0 2.7 89.0 19.5 90.0 30.1 91.0 4.9 114.0 1.1 115.0 1.6 116.0 57.7 117.0 100.0 118.0 9.2
parameter in CDCl3
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1H NMR 300 MHz C8 H7 N 5.1 mol% in CCl4 p-tolunitrile 
Parameter ppm Hz
D(A) 7.225 D(B) 7.465 J(A,A') 1.92 J(A,B) 7.93 J(A,B') 0.56 J(A',B) 0.56 J(A',B') 7.93 J(B,B') 1.79 D(C) 2.41 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2245.73 7.486 29 2243.94 7.480 173 2242.06 7.474 69 2237.49 7.458 77 2235.52 7.452 220 2233.82 7.446 40 2173.21 7.244 40 2171.52 7.238 222 2169.54 7.232 77 2164.98 7.217 69 2163.10 7.210 172 2161.35 7.204 29 722.98 2.410 1000
in CDCl3
liquid film
4880 A,200 M,liquid
ANION RADICAL, RED. WITH ALKALI METAL IN DME-THF
