Mitotan(53-19-0) IR1
Molecular FormulaC14H10Cl4
Molecular Weight320.04
InChIInChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H
InChIKey JWBOIMRXGHLCPP-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC=C1C(C1=CC=C(Cl)C=C1)C(Cl)Cl
-
MassMS-NW-7564 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane C14H10Cl4 (Mass of molecular ion: 318)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
36.0 1.3 39.0 1.4 50.0 2.6 51.0 3.2 62.0 1.1 63.0 2.1 73.0 1.0 74.0 2.6 75.0 7.0 76.0 1.8 77.0 1.0 81.5 1.6 82.0 5.2 82.5 2.2 87.0 1.8 87.5 1.0 88.0 6.9 88.5 1.6 89.0 1.4 93.0 1.3 99.0 2.1 99.5 2.2 100.0 2.4 101.0 4.2 102.0 2.1 105.0 1.1 106.0 2.8 111.0 1.0 123.0 1.1 136.0 2.8 137.0 3.1 138.0 1.4 139.0 1.4 150.0 1.4 151.0 1.7 163.0 3.5 164.0 3.7 165.0 33.5 166.0 5.0 172.0 1.2 174.0 1.3 175.0 1.3 176.0 7.2 177.0 2.9 178.0 4.7 199.0 12.0 200.0 7.0 201.0 4.6 202.0 2.3 212.0 6.0 213.0 1.4 214.0 2.0 235.0 100.0 236.0 14.4 237.0 65.2 238.0 9.3 239.0 10.8 240.0 1.6 247.0 1.0 248.0 1.4 318.0 3.5 320.0 4.6 322.0 2.2
400 MHz in CDCl3
-
1H NMR 399.65 MHz C14 H10 Cl4 0.036 g : 0.5 ml CDCl3 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane 
Assign. Shift(ppm)
A *1 7.424 B *1 7.376 C 7.30 D *2 7.28 E *2 7.21 F 6.356 G 5.180
Hz ppm Int.2973.14 7.440 105 2971.56 7.436 132 2965.33 7.420 135 2963.75 7.416 166 2953.49 7.391 125 2952.03 7.387 150 2945.56 7.371 157 2944.09 7.367 192 2927.86 7.327 76 2927.00 7.324 76 2924.68 7.319 69 2921.75 7.311 97 2918.70 7.304 778 2917.72 7.301 665 2916.75 7.299 1000 2910.89 7.284 184 2909.42 7.280 182 2907.96 7.277 121 2903.20 7.265 100 2901.73 7.261 100 2889.28 7.230 112 2887.70 7.226 133 2881.47 7.210 121 2879.88 7.207 140 2874.02 7.192 58 2872.44 7.188 63 2544.56 6.367 300 2535.89 6.346 311 2074.58 5.191 196 2065.92 5.170 190
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
