PENTACHLOROTHIOANISOLE(1825-19-0) 13C NMR
Product NamePENTACHLOROTHIOANISOLE
CAS1825-19-0
Molecular FormulaC7H3Cl5S
Molecular Weight296.43
InChIInChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKey LGZZJTIUEJNNKV-UHFFFAOYSA-N
SmilesC1(Cl)=C(SC)C(Cl)=C(Cl)C(Cl)=C1Cl
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MassMS-NW-9687 pentachloro(methylthio)benzene C7H3Cl5S (Mass of molecular ion: 294)
Source Temperature: 180 °C Sample Temperature: 110 °C Direct, 75 eV
45.0 5.6 46.0 1.1 47.0 4.3 79.0 2.1 95.0 2.1 103.0 2.8 105.0 1.1 107.0 1.7 108.0 1.0 111.5 1.1 112.5 1.1 118.0 1.2 123.0 1.0 127.0 1.4 130.0 1.3 139.0 4.8 141.0 2.6 142.0 3.5 143.0 1.9 144.0 2.3 145.0 1.0 147.0 1.1 148.0 1.5 165.0 2.7 167.0 2.6 174.0 4.3 176.0 3.0 177.0 2.3 178.0 1.5 179.0 2.3 180.0 1.3 189.0 2.9 191.0 2.2 209.0 3.4 211.0 3.5 212.0 2.1 213.0 1.9 214.0 2.5 215.0 1.0 216.0 1.4 223.0 2.1 224.0 2.8 225.0 2.4 226.0 3.3 227.0 1.4 228.0 1.7 235.0 1.3 237.0 1.9 239.0 1.3 244.0 28.7 245.0 2.3 246.0 38.6 247.0 3.3 248.0 22.7 249.0 2.2 250.0 9.5 251.0 1.0 252.0 3.6 254.0 1.1 258.0 1.9 259.0 6.8 260.0 2.9 261.0 30.4 262.0 3.6 263.0 39.5 264.0 3.4 265.0 23.8 266.0 1.9 267.0 7.5 269.0 1.2 279.0 11.6 281.0 18.9 282.0 1.5 283.0 12.6 284.0 1.0 285.0 4.3 294.0 61.6 295.0 6.4 296.0 100.0 297.0 9.2 298.0 66.6 299.0 5.7 300.0 22.4 301.0 1.8 302.0 4.1
parameter in CDCl3
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1H NMR 300 MHz C7 H3 Cl5 S 0.037 g : 0.5 ml CDCl3 pentachloro(methylthio)benzene 
Parameter ppm Hz
D(A) 2.469
Hz ppm Int.740.70 2.469 1000
in CDCl3
KBr disc
nujol mull
