3-Phenyltoluene(643-93-6) 13C NMR
Product Name3-Phenyltoluene
CAS643-93-6
Molecular FormulaC13H12
Molecular Weight168.23
InChIInChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
InChIKey NPDIDUXTRAITDE-UHFFFAOYSA-N
SmilesC1(C2=CC=CC=C2)=CC=CC(C)=C1
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MassMS-NW-3088 3-methylbiphenyl C13H12 (Mass of molecular ion: 168)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
39.0 2.7 50.0 1.3 51.0 2.6 62.0 1.1 63.0 3.0 65.0 1.8 69.5 1.1 74.0 1.1 75.0 1.3 76.0 2.3 77.0 1.8 82.0 3.2 82.5 3.2 83.0 4.1 83.5 1.4 84.0 2.3 89.0 2.5 90.0 1.4 91.0 4.6 102.0 1.2 115.0 4.1 126.0 1.0 127.0 1.3 128.0 2.8 139.0 2.2 141.0 2.5 151.0 2.2 152.0 13.3 153.0 10.2 154.0 1.8 163.0 1.1 164.0 1.4 165.0 15.7 166.0 6.5 167.0 45.5 168.0 100.0 169.0 13.9 181.0 1.3 182.0 5.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H12 0.05 ml : 0.5 ml CDCl3 3-methylbiphenyl 
Assign. Shift(ppm)
A 7.545 B 7.38 to 7.36 C 7.287 D 7.120 E 2.369
Hz ppm Int.3021.48 7.561 300 3020.14 7.557 355 3018.07 7.552 116 3016.72 7.549 48 3014.04 7.542 217 3013.06 7.540 378 3012.33 7.538 308 3011.84 7.537 346 3009.89 7.532 60 2957.15 7.400 95 2956.30 7.398 176 2955.44 7.396 238 2953.61 7.391 121 2948.12 7.377 612 2946.66 7.374 449 2941.89 7.362 156 2940.43 7.358 282 2939.94 7.357 282 2938.84 7.354 190 2938.23 7.353 209 2937.62 7.351 198 2920.78 7.309 37 2919.19 7.305 124 2917.85 7.302 271 2916.75 7.299 221 2912.60 7.288 108 2910.16 7.282 357 2904.54 7.268 66 2903.20 7.265 123 2901.98 7.262 157 2847.66 7.126 154 2847.17 7.125 145 2840.82 7.109 131 2840.21 7.107 139 946.78 2.370 1000
in CDCl3
liquid film
ANION RADICAL, REDUCTION WITH K IN DME, RT
