4-Chlorobenzotrifluoride(98-56-6) MS
Product Name4-Chlorobenzotrifluoride
CAS98-56-6
Molecular FormulaC7H4ClF3
Molecular Weight180.55
InChIInChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey QULYNCCPRWKEMF-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C(C(F)(F)F)C=C1
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MassMS-NW-4315 p-chloro-alpha,alpha,alpha-trifluorotoluene C7H4ClF3 (Mass of molecular ion: 180)
Source Temperature: 230 °C Sample Temperature: 180 °C Reservoir, 75 eV
31.0 1.9 37.0 2.8 38.0 3.0 39.0 1.1 49.0 1.8 50.0 13.1 51.0 4.7 57.0 2.3 61.0 1.5 62.0 2.4 63.0 2.6 69.0 4.8 72.0 2.4 73.0 2.7 74.0 7.1 75.0 18.2 76.0 3.6 80.0 2.1 80.5 2.4 81.0 1.7 85.0 1.8 93.0 1.1 94.0 1.7 95.0 8.4 99.0 2.7 111.0 5.9 113.0 1.9 119.0 1.4 125.0 7.6 126.0 3.3 130.0 24.1 131.0 1.8 132.0 7.5 143.0 1.5 144.0 1.9 145.0 44.8 146.0 3.6 161.0 37.7 162.0 3.2 163.0 12.1 164.0 1.0 179.0 4.4 180.0 100.0 181.0 9.8 182.0 33.3 183.0 2.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H4 Cl F3 0.02 ml : 0.5 ml CDCl3 p-chloro-alpha,alpha,alpha-trifluorotoluene 
Assign. Shift(ppm)
A 7.543 B 7.469
Hz ppm Int.682.94 7.626 155 680.69 7.601 68 680.06 7.594 59 676.63 7.556 117 673.94 7.526 1000 670.56 7.488 966 668.19 7.461 146 667.88 7.458 150 665.50 7.431 51 664.44 7.419 71 663.88 7.413 72 663.19 7.405 66 663.06 7.404 66 662.50 7.398 95 661.88 7.391 138 661.13 7.382 145
in CDCl3
liquid film
4880 A,200 M,liquid
