2-Methylbenzotrifluoride(13630-19-8) 13C NMR
Product Name2-Methylbenzotrifluoride
CAS13630-19-8
Molecular FormulaC8H7F3
Molecular Weight160.14
InChIInChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3
InChIKey DVFVNJHIVAPTMS-UHFFFAOYSA-N
SmilesC1(C)=CC=CC=C1C(F)(F)F
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MassMS-IW-8360 alpha,alpha,alpha-trifluoro-o-xylene C8H7F3 (Mass of molecular ion: 160)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.0 38.0 1.5 39.0 5.2 50.0 2.7 51.0 3.7 57.0 2.0 61.0 1.0 62.0 2.6 63.0 6.0 64.0 1.2 65.0 6.2 69.0 2.2 70.0 3.8 75.0 3.0 77.0 1.0 81.0 1.0 83.0 2.5 87.0 1.1 88.0 1.3 89.0 4.6 90.0 2.1 91.0 100.0 92.0 8.3 95.0 1.6 99.0 1.8 101.0 1.8 107.0 1.7 109.0 11.7 110.0 1.2 113.0 1.1 114.0 2.6 119.0 5.2 120.0 1.6 127.0 1.3 138.0 2.6 139.0 3.4 140.0 13.4 141.0 9.3 145.0 2.0 158.0 2.0 159.0 15.8 160.0 65.5 161.0 5.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H7 F3 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha-trifluoro-o-xylene 
Assign. Shift(ppm)
A 7.593 B 7.396 C 7.26 D 7.25 E 2.477
Hz ppm Int.3038.09 7.602 230 3030.40 7.583 243 2964.84 7.419 97 2964.48 7.418 96 2956.91 7.399 234 2949.83 7.382 164 2906.49 7.273 401 2905.76 7.271 397 2898.68 7.254 406 2898.07 7.252 398 2888.79 7.229 145 990.84 2.480 961 989.01 2.475 1000
in CDCl3
liquid film
