o-Tolunitrile(529-19-1) 13C NMR
Product Nameo-Tolunitrile
CAS529-19-1
Molecular FormulaC8H7N
Molecular Weight117.15
InChIInChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
InChIKey NWPNXBQSRGKSJB-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC=C1C
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MassMS-NW-0823 o-tolunitrile C8H7N (Mass of molecular ion: 117)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.8 37.0 2.3 38.0 3.3 39.0 8.8 40.0 1.0 50.0 4.6 51.0 5.2 52.0 1.7 57.5 1.0 58.5 2.0 61.0 2.2 62.0 4.6 63.0 10.1 64.0 4.8 65.0 2.2 74.0 1.1 75.0 2.4 76.0 2.1 77.0 1.1 87.0 1.4 88.0 2.4 89.0 22.3 90.0 36.3 91.0 4.8 114.0 1.1 115.0 1.3 116.0 47.5 117.0 100.0 118.0 9.2
parameter in CDCl3
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1H NMR 300 MHz C8 H7 N 5.0 mol% in CCl4 o-tolunitrile 
Parameter ppm Hz
D(A) 7.265 D(B) 7.408 D(C) 7.220 D(D) 7.525 J(A,B) 7.77 J(A,C) 1.23 J(A,D) 0.57 J(B,C) 7.62 J(B,D) 1.40 J(C,D) 7.73 D(E) 2.54 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2262.50 7.542 51 2261.94 7.540 57 2261.11 7.537 60 2260.60 7.535 56 2254.84 7.516 61 2254.33 7.514 66 2253.40 7.511 72 2252.93 7.510 69 2231.38 7.438 33 2229.99 7.433 32 2223.72 7.412 79 2222.28 7.408 74 2216.05 7.387 63 2214.66 7.382 58 2183.45 7.278 71 2182.70 7.276 87 2182.19 7.274 78 2176.20 7.254 50 2175.69 7.252 57 2174.85 7.249 64 2173.83 7.246 81 2172.48 7.242 51 2166.21 7.221 90 2164.91 7.216 80 2158.60 7.195 38 2157.34 7.191 35 762.01 2.540 1000
in CDCl3
liquid film
4880 A,200 M,liquid
