Chlorendic acid(115-28-6) IR2
Product NameChlorendic acid
CAS115-28-6
Molecular FormulaC9H4Cl6O4
Molecular Weight388.84
InChIInChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
InChIKey DJKGDNKYTKCJKD-UHFFFAOYSA-N
SmilesC12(Cl)C(Cl)(Cl)C(Cl)(C(Cl)=C1Cl)C(C(O)=O)C2C(O)=O
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MassMS-NW-0341 chlorendic acid C9H4Cl6O4 (Mass of molecular ion: 386)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 2.4 18.0 11.7 26.0 7.4 27.0 2.3 28.0 3.1 29.0 1.4 35.0 3.1 36.0 18.6 37.0 3.0 38.0 6.2 41.0 1.0 43.0 2.3 44.0 8.1 45.0 13.0 47.0 3.4 48.0 1.0 49.0 2.7 50.0 2.9 53.0 2.8 54.0 4.1 55.0 1.2 60.0 8.4 60.5 1.7 61.0 6.9 62.0 2.5 63.0 25.4 65.0 9.4 71.0 3.4 72.0 4.2 73.0 7.0 74.0 4.5 75.0 1.8 77.0 2.1 77.5 2.0 78.0 3.6 78.5 1.5 79.0 1.6 82.0 1.2 83.0 7.7 84.0 6.6 85.0 8.0 86.0 6.3 87.0 1.8 89.0 5.9 91.0 2.3 94.0 1.7 95.0 14.0 95.5 2.5 96.0 11.1 96.5 2.1 97.0 7.9 98.0 2.9 99.0 9.6 101.0 1.6 106.0 3.6 107.0 12.7 108.0 5.4 109.0 9.4 110.0 2.3 111.0 2.4 112.0 1.0 112.5 3.0 113.0 4.9 113.5 4.2 114.0 5.0 114.5 2.3 115.0 2.2 117.0 9.2 118.0 2.8 118.5 1.2 119.0 9.2 120.0 6.1 121.0 8.2 122.0 2.7 123.0 3.1 127.0 2.2 128.0 3.0 129.0 1.5 130.0 8.8 130.5 7.5 131.0 7.6 131.5 12.4 132.0 7.5 132.5 8.0 133.0 5.6 133.5 2.6 134.0 1.4 135.0 1.6 141.0 11.8 143.0 13.3 144.0 2.9 145.0 6.4 146.0 2.1 147.0 2.3 155.0 4.5 156.0 1.8 157.0 5.1 158.0 1.4 159.0 2.4 165.0 7.2 167.0 10.1 169.0 5.3 171.0 1.4 173.0 1.3 178.0 1.1 179.0 6.2 180.0 7.2 181.0 7.1 182.0 6.5 183.0 3.2 184.0 2.1 190.0 1.1 191.0 22.8 192.0 3.2 193.0 22.4 194.0 2.9 195.0 7.8 196.0 1.1 197.0 1.3 201.0 6.1 202.0 1.1 203.0 7.6 204.0 1.0 205.0 3.6 207.0 24.0 208.0 2.4 209.0 23.9 210.0 2.2 211.0 7.9 213.0 1.8 214.0 4.9 215.0 7.2 216.0 7.2 217.0 8.9 218.0 4.3 219.0 4.5 220.0 1.5 221.0 1.2 225.0 3.3 226.0 7.1 227.0 11.8 228.0 9.6 229.0 12.6 230.0 5.4 231.0 5.7 232.0 1.5 233.0 1.3 235.0 34.1 236.0 3.3 237.0 53.2 238.0 4.9 239.0 34.8 240.0 2.9 241.0 14.4 242.0 1.6 243.0 18.8 244.0 2.0 245.0 18.7 246.0 1.7 247.0 8.3 248.0 1.0 249.0 2.4 250.0 1.1 251.0 1.8 252.0 1.3 253.0 1.5 254.0 4.8 255.0 1.0 256.0 5.5 258.0 2.8 259.0 4.8 260.0 1.4 261.0 65.0 262.0 5.7 263.0 100.0 264.0 8.0 265.0 63.2 266.0 5.3 267.0 20.7 268.0 1.8 269.0 5.7 270.0 22.6 271.0 6.8 272.0 43.0 273.0 6.6 274.0 34.4 275.0 3.4 276.0 14.9 277.0 5.9 278.0 4.0 279.0 8.6 280.0 1.4 281.0 5.9 283.0 1.9 284.0 1.0 286.0 1.5 287.0 1.3 288.0 1.4 289.0 4.5 290.0 1.1 291.0 5.4 293.0 3.1 294.0 2.6 295.0 1.4 296.0 4.0 297.0 1.2 298.0 3.4 299.0 1.3 300.0 2.0 305.0 13.0 306.0 2.1 307.0 23.1 308.0 3.6 309.0 17.8 310.0 2.5 311.0 7.6 312.0 2.2 313.0 1.8 314.0 2.5 315.0 8.4 316.0 2.5 317.0 10.8 318.0 1.8 319.0 5.3 321.0 1.2 322.0 1.2 324.0 1.6 326.0 1.0 333.0 16.2 334.0 1.9 335.0 25.7 336.0 2.8 337.0 16.5 338.0 1.7 339.0 5.4 340.0 1.5 341.0 1.3 342.0 1.8 344.0 1.6 351.0 1.6 353.0 2.6 355.0 1.7 368.0 5.9 370.0 12.3 371.0 1.5 372.0 9.3 373.0 1.1 374.0 4.1 376.0 1.0 386.0 4.4 388.0 8.3 390.0 7.0 392.0 3.0
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C9 H4 Cl6 O4 0.044 g : 0.5 ml CDCl3 chlorendic acid 
Assign. Shift(ppm)
A 7.14 B 4.064
Hz ppm Int.646.08 7.214 35 639.59 7.142 274 634.89 7.089 84 364.01 4.065 1000
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1H NMR 300 MHz C9 H4 Cl6 O4 0.043 g : 0.5 ml CDCl3 chlorendic acid Parameter ppm Hz
D(A) 4.082 D(B) 10.56
Hz ppm Int.3168.01 10.560 102 1224.63 4.082 1000
in CDCl3
KBr disc
nujol mull
