LINDANE(58-89-9) 1H NMR
Molecular FormulaC6H6Cl6
Molecular Weight290.81
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-GNIYUCBRNA-N
SmilesCl[C@@H]1[C@H]([C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl)Cl |&1:1,2,3,5,7,9,r|
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MassMS-NW-8478 gamma-1,2,3,4,5,6-hexachlorocyclohexane C6H6Cl6 (Mass of molecular ion: 288)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.8 18.0 9.0 26.0 1.5 27.0 2.3 35.0 1.0 36.0 3.9 37.0 2.0 37.5 1.4 38.0 7.4 39.0 5.1 49.0 5.0 50.0 9.9 51.0 19.0 52.0 2.1 55.0 2.7 55.5 1.2 56.0 3.5 60.0 1.3 61.0 6.1 62.0 1.6 63.0 3.1 72.0 1.1 73.0 10.7 74.0 5.6 75.0 14.5 76.0 1.6 77.0 14.8 78.0 3.2 83.0 16.4 84.0 1.4 85.0 17.8 86.0 2.2 87.0 10.4 89.0 2.2 95.0 1.3 96.0 7.3 97.0 2.1 98.0 4.8 99.0 4.4 100.0 1.5 101.0 1.3 109.0 59.4 110.0 2.7 111.0 52.6 112.0 7.7 113.0 12.5 114.0 2.4 121.0 10.3 122.0 4.7 123.0 6.7 124.0 2.9 125.0 1.3 131.0 1.2 133.0 4.3 134.0 2.3 135.0 4.8 136.0 1.5 137.0 1.9 143.0 5.5 145.0 18.8 146.0 14.5 147.0 17.1 148.0 9.8 149.0 6.0 150.0 1.9 156.0 10.0 157.0 5.2 158.0 9.9 159.0 4.6 160.0 3.2 161.0 1.3 169.0 2.9 171.0 2.6 181.0 100.0 182.0 8.1 183.0 96.7 184.0 7.0 185.0 31.1 186.0 2.3 187.0 3.5 216.0 9.5 217.0 70.3 218.0 16.8 219.0 90.0 220.0 11.8 221.0 43.4 222.0 4.0 223.0 9.4 252.0 14.0 253.0 1.2 254.0 22.5 255.0 1.8 256.0 14.3 257.0 1.2 258.0 4.5 288.0 4.0 290.0 7.6 292.0 6.1 294.0 2.5
90 MHz in CDCl3
parameter in acetone-d6 at -50 C
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1H NMR 89.56 MHz C6 H6 Cl6 0.045 g : 0.5 ml CDCl3 gamma-1,2,3,4,5,6-hexachlorocyclohexane 
Assign. Shift(ppm)
A 4.90 to 4.55
Hz ppm Int.434.50 4.852 42 433.75 4.844 47 432.44 4.829 55 431.75 4.821 62 431.19 4.815 64 430.88 4.812 61 429.13 4.792 73 427.13 4.770 113 426.06 4.758 97 425.25 4.749 115 422.56 4.719 247 418.13 4.669 1000 414.50 4.629 236 412.38 4.605 105 411.56 4.596 119 409.25 4.570 39
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1H NMR 300 MHz C6 H6 Cl6 4 mol% in acetone-d6 at -50C gamma-1,2,3,4,5,6-hexachlorocyclohexane Parameter ppm Hz
D(A) 5.417 D(B) 5.079 D(C) 5.136 D(D) 4.584 D(E) 5.136 D(F) 5.079 J(A,B) 2.11 J(A,C) -0.52 J(A,D) 0.24 J(A,E) -0.52 J(A,F) 2.11 J(B,C) 3.47 J(B,D) -0.51 J(B,E) 0.26 J(B,F) 1.21 J(C,D) 10.81 J(C,E) -0.36 J(C,F) 0.26 J(D,E) 10.81 J(D,F) -0.51 J(E,F) 3.47 HAYAMIZU,K. ET AL. TETRAHEDRON 27, 779 (1972)
Hz ppm Int.1627.14 5.424 424 1625.12 5.417 836 1623.07 5.410 467 1548.31 5.161 525 1544.77 5.149 720 1537.56 5.125 527 1534.00 5.113 900 1526.26 5.088 949 1524.07 5.080 1000 1521.45 5.071 506 1520.53 5.068 605 1385.51 4.618 498 1374.84 4.583 852 1364.16 4.547 376
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
