4,4'-DDE(72-55-9) MS
Molecular FormulaC14H8Cl4
Molecular Weight318.03
InChIInChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
InChIKey UCNVFOCBFJOQAL-UHFFFAOYSA-N
SmilesC(/C1=CC=C(Cl)C=C1)(\C1=CC=C(Cl)C=C1)=C(\Cl)/Cl
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MassMS-NW-4606 1,1-dichloro-2,2-bis(p-chlorophenyl)ethylene C14H8Cl4 (Mass of molecular ion: 316)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
36.0 1.1 39.0 1.1 50.0 4.1 51.0 3.5 61.0 1.4 62.0 2.1 63.0 2.2 73.0 2.1 74.0 5.5 75.0 7.4 76.0 1.1 84.0 1.0 85.0 1.7 86.0 2.2 87.0 5.6 87.5 2.3 88.0 4.1 92.0 1.7 93.0 1.2 97.0 1.2 98.0 2.8 99.0 4.3 100.0 1.0 104.5 1.7 105.0 12.2 105.5 2.7 106.0 4.2 109.0 1.5 110.0 2.9 111.0 2.7 122.0 5.5 122.5 2.7 123.0 8.9 123.5 2.5 124.0 4.1 125.0 2.1 126.0 1.1 135.0 2.1 136.0 1.3 137.0 1.7 140.0 5.4 140.5 1.2 141.0 5.6 141.5 1.1 142.0 1.9 149.0 2.2 150.0 3.3 160.0 2.2 162.0 1.0 163.0 1.7 170.0 4.0 172.0 2.8 173.0 1.3 174.0 5.8 175.0 7.6 176.0 29.4 177.0 4.5 184.0 1.5 185.0 1.1 186.0 1.2 199.0 1.5 209.0 1.1 210.0 14.3 211.0 4.3 212.0 5.3 213.0 1.3 233.0 2.9 235.0 1.9 244.0 1.3 245.0 3.4 246.0 100.0 247.0 17.4 248.0 63.7 249.0 10.1 250.0 10.9 251.0 1.8 280.0 5.8 281.0 8.6 282.0 6.7 283.0 8.2 284.0 3.0 285.0 2.9 316.0 56.5 317.0 8.9 318.0 68.4 319.0 11.4 320.0 34.9 321.0 5.6 322.0 7.7 323.0 1.1
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C14 H8 Cl4 ca 5 % in CDCl3 1,1-dichloro-2,2-bis(p-chlorophenyl)ethylene 
Parameter ppm Hz
D(A) 7.24 D(B) 7.12 J(A,A') 2.1 J(A,B) 8.4 J(A,B') 0.5 J(A',B) 0.5 J(A',B') 8.4 J(B,B') 2.1 SHARPLESS,N.E. & BRADLEY,R.B. APPL.SPECTROSC. 22, 506 (1968)
Hz ppm Int.2178.99 7.263 88 2176.92 7.256 600 2174.90 7.250 246 2170.19 7.234 315 2168.08 7.227 1000 2166.09 7.220 171 2141.91 7.140 171 2139.93 7.133 1000 2137.81 7.126 315 2133.11 7.110 246 2131.08 7.104 600 2129.01 7.097 88
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1H NMR 89.56 MHz C14 H8 Cl4 0.045 g : 0.5 ml CDCl3 1,1-dichloro-2,2-bis(p-chlorophenyl)ethylene Assign. Shift(ppm)
A 7.30 B 7.21
Hz ppm Int.666.63 7.444 27 662.06 7.393 65 660.69 7.378 206 659.81 7.368 150 658.06 7.348 111 655.56 7.320 40 654.31 7.306 160 651.88 7.279 1000 650.31 7.262 289 648.81 7.245 357 647.31 7.228 989 644.81 7.200 178 643.19 7.182 36 642.50 7.174 36 641.13 7.159 110 639.31 7.139 152 638.50 7.130 197 637.06 7.114 52
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
