4-Chlorobenzotrichloride (5216-25-1) IR1
Product Name4-Chlorobenzotrichloride
CAS5216-25-1
Molecular FormulaC7H4Cl4
Molecular Weight229.92
InChIInChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey LVZPKYYPPLUECL-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C(C(Cl)(Cl)Cl)C=C1
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MassMS-NW-4682 alpha,alpha,alpha,4-tetrachlorotoluene C7H4Cl4 (Mass of molecular ion: 228)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
28.0 1.1 35.0 1.6 36.0 6.2 37.0 2.4 38.0 2.0 39.0 1.9 43.0 3.4 49.0 1.7 50.0 5.0 51.0 1.8 60.0 2.2 61.0 9.0 62.0 6.7 63.0 4.7 72.0 1.7 73.0 8.3 74.0 2.1 75.0 3.8 78.5 1.7 79.0 3.3 79.5 1.2 80.0 2.0 84.0 1.3 85.0 2.1 86.0 3.4 87.0 4.7 88.0 1.6 96.0 2.1 96.5 4.4 97.0 5.4 97.5 4.3 98.0 1.3 98.5 1.3 99.0 2.0 107.0 2.0 109.0 1.5 111.0 2.0 123.0 25.8 124.0 2.5 125.0 8.6 133.0 2.3 135.0 1.5 139.0 2.9 141.0 1.1 155.0 3.3 157.0 5.6 158.0 9.5 159.0 4.5 160.0 6.0 161.0 1.5 162.0 1.1 176.0 1.0 193.0 100.0 194.0 8.3 195.0 96.9 196.0 7.9 197.0 31.4 198.0 2.5 199.0 3.4 228.0 3.3 230.0 4.0 232.0 2.1 246.0 3.1 248.0 2.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H4 Cl4 0.02 ml : 0.5 ml CDCl3 alpha,alpha,alpha,4-tetrachlorotoluene 
Assign. Shift(ppm)
A 7.402 B 7.857
Hz ppm Int.711.50 7.945 65 708.81 7.915 742 708.13 7.907 222 706.63 7.891 222 702.00 7.839 257 701.25 7.830 54 699.75 7.814 978 697.06 7.784 128 669.19 7.472 124 666.50 7.442 1000 665.94 7.436 350 664.25 7.417 266 659.69 7.366 213 658.13 7.349 246 657.44 7.341 714 654.75 7.311 59
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
