2',3',4'-TRICHLOROACETOPHENONE(13608-87-2) MS
Product Name2',3',4'-TRICHLOROACETOPHENONE
CAS13608-87-2
Molecular FormulaC8H5Cl3O
Molecular Weight223.48
InChIInChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
InChIKey BXJZZJYNVIDEKG-UHFFFAOYSA-N
SmilesC(=O)(C1=CC=C(Cl)C(Cl)=C1Cl)C
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MassMS-NW-6755 2',3',4'-trichloroacetophenone C8H5Cl3O (Mass of molecular ion: 222)
Source Temperature: 200 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 2.6 36.0 1.1 37.0 1.8 42.0 1.5 43.0 46.9 44.0 1.2 49.0 1.3 50.0 1.5 61.0 2.2 62.0 1.4 71.5 1.7 72.0 2.1 72.5 1.2 73.0 4.8 74.0 10.9 75.0 2.0 84.0 4.8 85.0 1.8 86.0 2.1 97.0 1.8 98.0 1.1 103.5 3.0 104.5 2.9 108.0 5.5 109.0 9.3 110.0 2.5 111.0 3.3 123.0 1.6 143.0 7.1 144.0 5.8 145.0 5.8 146.0 4.0 147.0 1.5 159.0 1.0 179.0 22.2 180.0 2.7 181.0 21.2 182.0 2.4 183.0 7.0 207.0 100.0 208.0 7.9 209.0 96.7 210.0 7.7 211.0 31.5 212.0 2.6 213.0 3.6 222.0 27.1 223.0 2.6 224.0 26.0 225.0 2.5 226.0 8.5 228.0 1.0
parameter in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C8 H5 Cl3 O 0.038 g : 0.5 ml CDCl3 2',3',4'-trichloroacetophenone 
Parameter ppm Hz
D(A) 7.438 D(B) 7.338 J(A,B) 8.37 D(C) 2.627
Hz ppm Int.2236.15 7.454 122 2227.84 7.426 212 2205.02 7.350 212 2196.71 7.322 122 788.09 2.627 1000
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1H NMR 399.65 MHz C8 H5 Cl3 O 0.041 g : 0.5 ml CDCl3 2',3',4'-trichloroacetophenone Assign. Shift(ppm)
A 7.455 B 7.338 C 2.634
Hz ppm Int.2984.38 7.468 164 2976.07 7.447 242 2936.28 7.348 230 2927.98 7.327 176 1055.54 2.642 42 1052.73 2.635 1000 1049.44 2.626 26
in CDCl3
KBr disc
nujol mull
