LINDANE(319-86-8) IR2
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-GPIVLXJGNA-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-1365 delta-1,2,3,4,5,6-hexachlorocyclohexane C6H6Cl6 (Mass of molecular ion: 288)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.8 26.0 3.3 27.0 3.9 28.0 2.4 35.0 1.8 36.0 5.2 37.0 3.9 37.5 1.8 38.0 8.9 39.0 8.3 44.0 1.0 47.0 1.5 48.0 1.0 49.0 7.6 50.0 15.5 51.0 25.9 52.0 2.7 55.0 3.5 55.5 1.3 56.0 3.2 60.0 2.1 61.0 9.5 62.0 2.2 63.0 3.6 72.0 1.8 73.0 16.7 74.0 7.1 75.0 16.8 76.0 2.2 77.0 14.8 78.0 4.0 83.0 23.2 84.0 2.1 85.0 20.1 86.0 3.0 87.0 13.2 88.0 1.2 89.0 3.1 91.0 1.1 95.0 1.7 96.0 9.1 97.0 2.5 98.0 5.7 99.0 5.5 100.0 1.4 101.0 1.7 107.0 1.3 109.0 74.2 110.0 3.4 111.0 55.2 112.0 11.2 113.0 11.3 114.0 3.4 119.0 1.1 121.0 13.2 122.0 6.6 123.0 8.7 124.0 4.2 125.0 1.7 131.0 1.7 133.0 5.1 134.0 3.0 135.0 5.7 136.0 2.0 137.0 2.4 143.0 7.5 145.0 20.9 146.0 18.8 147.0 18.5 148.0 12.3 149.0 6.1 150.0 2.3 156.0 13.1 157.0 6.1 158.0 12.7 159.0 5.5 160.0 4.2 161.0 1.8 169.0 3.1 171.0 2.9 180.0 1.7 181.0 100.0 182.0 9.1 183.0 96.5 184.0 7.7 185.0 31.0 186.0 2.4 187.0 3.4 216.0 16.1 217.0 75.5 218.0 25.6 219.0 96.3 220.0 16.2 221.0 46.3 222.0 5.2 223.0 9.9 252.0 6.7 254.0 10.8 255.0 1.1 256.0 7.1 258.0 2.2
90 MHz in CDCl3
400 MHz in CDCl3
parameter in acetone-d6
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1H NMR 89.56 MHz C6 H6 Cl6 0.015 g : 0.5 ml CDCl3 delta-1,2,3,4,5,6-hexachlorocyclohexane 
Assign. Shift(ppm)
A 4.67 B 4.33 C 4.16 D 3.94 J(A,C)=2.5HZ.
Hz ppm Int.420.56 4.696 238 418.00 4.668 664 415.50 4.640 418 402.00 4.489 165 401.31 4.481 101 392.56 4.384 408 391.25 4.369 394 390.38 4.359 196 389.94 4.354 159 381.94 4.265 1000 378.00 4.221 145 376.25 4.202 663 375.31 4.191 229 374.25 4.179 486 373.81 4.174 668 367.63 4.105 85 367.25 4.101 93 366.50 4.093 189 365.94 4.086 140 364.63 4.072 135 363.75 4.062 181 363.25 4.056 152 360.75 4.029 208 360.25 4.023 306 352.56 3.937 71 352.19 3.933 76 351.38 3.924 152 350.63 3.916 356 348.50 3.892 84 341.69 3.816 86 341.25 3.811 96 340.81 3.806 91
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1H NMR 399.65 MHz C6 H6 Cl6 0.029 g : 0.5 ml CDCl3 delta-1,2,3,4,5,6-hexachlorocyclohexane Assign. Shift(ppm)
A 4.675 B 4.355 C 4.159 D 3.940 J(A,C)=2.8HZ. J(B,C)=10.9HZ. J(B,D)=10.3HZ.
Hz ppm Int.1871.22 4.683 304 1868.41 4.676 578 1865.60 4.669 311 1751.95 4.384 522 1748.90 4.377 34 1748.05 4.374 34 1741.46 4.358 1000 1735.96 4.344 39 1730.96 4.332 762 1679.81 4.204 34 1677.12 4.197 35 1668.58 4.176 964 1665.77 4.169 916 1662.84 4.161 52 1662.11 4.159 45 1657.71 4.148 776 1654.91 4.141 751 1586.79 3.971 42 1584.23 3.965 462 1578.13 3.949 30 1573.97 3.939 662 1563.72 3.913 352
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1H NMR 300 MHz C6 H6 Cl6 4 mol% in acetone-d6 delta-1,2,3,4,5,6-hexachlorocyclohexane Parameter ppm Hz
D(A) 5.019 D(B) 4.821 D(C) 4.409 D(D) 4.419 D(E) 4.409 D(F) 4.821 J(A,B) 2.83 J(A,C) -0.41 J(A,D) 0.20 J(A,E) -0.41 J(A,F) 2.83 J(B,C) 10.85 J(B,D) -0.21 J(B,E) -0.08 J(B,F) 0.10 J(C,D) 10.20 J(C,E) -0.21 J(C,F) -0.08 J(D,E) 10.20 J(D,F) -0.21 J(E,F) 10.85 HAYAMIZU,K. ET AL. TETRAHEDRON 27, 779 (1972)
Hz ppm Int.1508.55 5.028 281 1505.81 5.019 638 1503.02 5.010 336 1462.12 4.874 18 1459.29 4.864 21 1457.91 4.860 24 1456.27 4.854 63 1454.94 4.850 61 1453.20 4.844 266 1452.17 4.841 263 1450.41 4.835 272 1449.33 4.831 217 1448.78 4.829 212 1447.30 4.824 200 1446.08 4.820 229 1443.88 4.813 309 1442.63 4.809 353 1441.04 4.803 229 1439.80 4.799 268 1437.97 4.793 99 1436.98 4.790 72 1435.32 4.784 54 1433.90 4.780 34 1431.64 4.772 18 1429.01 4.763 12 1339.13 4.464 18 1332.94 4.443 110 1330.02 4.433 224 1327.05 4.423 1000 1325.92 4.420 697 1324.57 4.415 674 1321.30 4.404 346 1319.80 4.399 575 1316.89 4.390 116 1314.70 4.382 150 1313.30 4.378 60 1307.69 4.359 22 1306.41 4.355 23
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
