2-(TRIFLUOROMETHYL)BENZAL CHLORIDE(707-72-2) IR1
Product Name2-(TRIFLUOROMETHYL)BENZAL CHLORIDE
CAS707-72-2
Molecular FormulaC8H5Cl2F3
Molecular Weight229.03
InChIInChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
InChIKey JIJFXGFHPXLJME-UHFFFAOYSA-N
SmilesC1(C(Cl)Cl)=CC=CC=C1C(F)(F)F
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MassMS-IW-2218 alpha',alpha'-dichloro-alpha,alpha,alpha-trifluoro-o-xylene C8H5Cl2F3 (Mass of molecular ion: 228)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
38.0 1.0 39.0 2.0 50.0 1.8 51.0 1.3 57.0 1.0 61.0 1.3 62.0 2.8 63.0 4.0 69.0 2.1 73.0 1.0 75.0 1.4 79.0 7.7 81.0 1.0 86.0 1.1 87.0 3.2 88.0 1.5 89.0 4.6 107.0 3.6 108.0 2.2 119.0 1.2 127.0 1.8 132.0 1.0 137.0 2.0 138.0 3.7 139.0 1.9 143.0 4.5 145.0 1.7 157.0 3.0 158.0 26.3 159.0 2.8 193.0 100.0 194.0 9.2 195.0 32.2 196.0 2.9 209.0 2.4 211.0 1.6 228.0 6.2 230.0 4.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H5 Cl2 F3 0.05 ml : 0.5 ml CDCl3 alpha',alpha'-dichloro-alpha,alpha,alpha-trifluoro-o-xylene 
Assign. Shift(ppm)
A 8.136 B 7.654 C 7.590 D 7.448 E 7.091 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.3255.86 8.147 296 3247.80 8.127 312 3067.02 7.675 158 3066.41 7.673 155 3058.96 7.655 298 3051.51 7.636 168 3050.90 7.634 167 3047.36 7.626 21 3047.00 7.625 21 3046.26 7.623 21 3045.29 7.620 20 3037.84 7.602 268 3037.23 7.600 256 3029.91 7.582 339 2983.40 7.466 202 2975.83 7.447 285 2968.02 7.427 130 2833.86 7.091 1000
in CDCl3
liquid film
