4,5-DICHLOROPHTHALIC ACID(56962-08-4) MS
Product Name4,5-DICHLOROPHTHALIC ACID
CAS56962-08-4
Molecular FormulaC8H4Cl2O4
Molecular Weight235.02
InChIInChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
InChIKey FDOQKGWUMUEJLX-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC(Cl)=C(Cl)C=C1C(O)=O
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MassMS-NW-7181 4,5-dichlorophthalic acid C8H4Cl2O4 (Mass of molecular ion: 234)
Source Temperature: 170 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 5.1 18.0 22.9 28.0 5.7 29.0 1.7 35.0 1.7 36.0 6.0 36.5 1.9 37.0 19.6 38.0 5.9 39.0 1.9 44.0 9.5 45.0 14.6 47.0 2.8 48.0 2.8 49.0 7.4 50.0 11.8 50.5 2.8 51.0 4.7 53.0 8.5 54.0 12.5 54.5 9.7 55.0 5.7 55.5 3.5 60.0 3.7 61.0 9.6 62.0 9.0 63.0 11.0 64.0 1.6 66.0 1.2 68.0 2.8 68.5 1.2 69.0 1.6 71.0 2.2 72.0 24.5 72.5 2.5 73.0 44.8 73.5 1.4 74.0 72.6 75.0 19.2 76.0 1.7 77.0 2.8 81.0 6.2 82.0 4.7 83.0 5.1 84.0 16.7 85.0 5.7 86.0 11.2 86.5 1.1 87.0 8.2 88.0 1.1 89.0 1.8 90.0 2.3 91.0 2.3 94.0 2.3 95.0 1.5 96.0 2.9 97.0 10.5 98.0 2.2 99.0 6.7 100.0 3.0 101.0 4.9 102.0 1.1 107.0 5.0 108.0 13.4 108.5 1.1 109.0 42.3 110.0 10.1 111.0 17.4 112.0 2.3 113.0 1.8 117.0 1.8 118.0 2.1 119.0 1.1 125.0 2.7 126.0 2.1 127.0 1.4 132.0 1.5 133.0 23.0 134.0 2.6 135.0 14.8 136.0 1.3 137.0 4.8 139.0 1.2 143.0 1.3 144.0 50.4 145.0 25.0 146.0 35.3 147.0 16.1 148.0 6.8 149.0 3.1 153.0 1.3 155.0 1.2 160.0 3.6 161.0 7.0 162.0 5.6 163.0 5.1 164.0 2.7 165.0 1.2 172.0 71.6 173.0 100.0 174.0 51.8 175.0 62.1 176.0 12.5 177.0 10.6 178.0 1.1 181.0 1.9 189.0 6.6 190.0 99.4 191.0 12.1 192.0 64.0 193.0 6.0 194.0 11.2 195.0 1.0 216.0 38.9 217.0 23.4 218.0 26.7 219.0 14.9 220.0 5.6 221.0 2.7 234.0 46.1 235.0 4.8 236.0 30.5 237.0 3.1 238.0 5.5
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H4 Cl2 O4 0.036 g : 0.5 ml DMSO-d6 4,5-dichlorophthalic acid 
Assign. Shift(ppm)
A 12. B 7.935
Hz ppm Int.710.74 7.936 1000 707.03 7.895 38
KBr disc
nujol mull
