m-Tolunitrile(620-22-4) 13C NMR
Product Namem-Tolunitrile
CAS620-22-4
Molecular FormulaC8H7N
Molecular Weight117.15
InChIInChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
InChIKey BOHCMQZJWOGWTA-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC(C)=C1
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MassMS-NW-0882 m-tolunitrile C8H7N (Mass of molecular ion: 117)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.5 28.0 1.1 37.0 2.4 38.0 4.2 39.0 11.9 40.0 1.2 49.0 1.0 50.0 5.2 51.0 5.5 52.0 2.0 58.5 1.3 61.0 2.6 62.0 4.9 63.0 10.8 64.0 5.4 65.0 2.7 74.0 1.3 75.0 3.1 76.0 2.7 77.0 1.4 86.0 1.0 87.0 1.7 88.0 2.7 89.0 21.3 90.0 33.2 91.0 5.2 114.0 1.2 115.0 1.5 116.0 59.2 117.0 100.0 118.0 8.8
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C8 H7 N 5.0 mol% in CCl4 m-tolunitrile 
Parameter ppm Hz
D(A) 7.345 D(B) 7.313 D(C) 7.393 D(D) 7.409 J(A,B) 7.85 J(A,C) 1.10 J(A,D) 1.82 J(B,C) 7.60 J(B,D) 0.59 J(C,D) 1.64 D(E) 2.39 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2223.49 7.412 149 2222.55 7.408 125 2221.61 7.405 147 2216.86 7.390 60 2214.93 7.383 93 2213.28 7.378 55 2210.60 7.369 16 2208.67 7.362 32 2206.84 7.356 28 2204.95 7.350 12 2202.79 7.343 102 2201.14 7.337 124 2199.54 7.332 132 2198.51 7.328 99 2193.05 7.310 51 2192.06 7.307 63 2185.19 7.284 16 2184.34 7.281 16 717.02 2.390 1000
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1H NMR 89.56 MHz C8 H7 N 0.04 ml : 0.5 ml CDCl3 m-tolunitrile Assign. Shift(ppm)
A 7.47 to 7.34 B 2.386
Hz ppm Int.671.75 7.501 25 669.50 7.476 49 666.44 7.442 277 665.69 7.433 270 664.75 7.423 288 661.56 7.387 503 659.69 7.366 114 658.81 7.357 150 655.63 7.321 56 654.19 7.305 29 653.69 7.299 30 650.88 7.268 36 213.75 2.387 1000
in CDCl3
liquid film
4880 A,200 M,liquid
