BETA-HCH(319-85-7) IR1
Molecular FormulaC6H6Cl6
Molecular Weight290.83
InChIInChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-
InChIKey JLYXXMFPNIAWKQ-CDRYSYESNA-N
Smiles[C@@H]1(Cl)[C@@H](Cl)[C@@H]([C@@H](Cl)[C@H](Cl)[C@H]1Cl)Cl |&1:0,2,4,5,7,9,r|
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MassMS-NW-8496 beta-1,2,3,4,5,6-hexachlorocyclohexane C6H6Cl6 (Mass of molecular ion: 288)
Source Temperature: 220 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.8 18.0 10.2 26.0 1.7 27.0 2.2 36.0 5.4 37.0 2.2 38.0 6.1 39.0 5.2 49.0 6.0 50.0 8.7 51.0 17.2 52.0 1.6 55.0 2.2 56.0 2.5 60.0 1.3 61.0 6.5 62.0 1.8 63.0 3.1 72.0 1.0 73.0 11.2 74.0 5.1 75.0 12.4 76.0 1.4 77.0 9.6 78.0 2.8 83.0 22.6 84.0 1.3 85.0 22.0 86.0 2.2 87.0 13.2 89.0 2.9 95.0 1.5 96.0 8.2 97.0 2.2 98.0 5.2 99.0 5.3 100.0 1.7 101.0 1.6 109.0 91.3 110.0 3.7 111.0 66.8 112.0 6.3 113.0 13.0 114.0 1.8 119.0 1.0 121.0 11.1 122.0 6.5 123.0 7.6 124.0 4.1 125.0 1.5 131.0 1.4 133.0 5.3 134.0 2.7 135.0 6.9 136.0 2.0 137.0 3.0 143.0 7.6 145.0 20.2 146.0 13.8 147.0 15.7 148.0 9.1 149.0 4.9 150.0 1.6 156.0 6.3 157.0 6.1 158.0 6.3 159.0 5.3 160.0 2.2 161.0 1.7 169.0 4.5 171.0 4.2 173.0 1.3 180.0 1.1 181.0 94.1 182.0 8.3 183.0 91.2 184.0 7.5 185.0 30.0 186.0 2.4 187.0 3.5 216.0 4.2 217.0 78.7 218.0 10.5 219.0 100.0 220.0 9.2 221.0 48.0 222.0 3.7 223.0 10.3 252.0 11.0 253.0 1.6 254.0 17.8 255.0 2.3 256.0 11.5 257.0 1.4 258.0 3.7 288.0 2.8 290.0 5.4 292.0 4.3 294.0 1.8
parameter in DMSO-d6
parameter in acetone-d6
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1H NMR 300 MHz C6 H6 Cl6 0.050 g : 0.5 ml DMSO-d6 beta-1,2,3,4,5,6-hexachlorocyclohexane 
Parameter ppm Hz
D(A) 4.507
Hz ppm Int.1352.10 4.507 1000
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1H NMR 300 MHz C6 H6 Cl6 4 mol% in acetone-d6 beta-1,2,3,4,5,6-hexachlorocyclohexane Parameter ppm Hz
D(A) 4.476 HAYAMIZU,K. ET AL. TETRAHEDRON 27, 779 (1972)
Hz ppm Int.1342.80 4.476 1000
in DMSO-d6
KBr disc
nujol mull
