2,3,5-Triiodobenzoic acid(88-82-4) MS
Product Name2,3,5-Triiodobenzoic acid
CAS88-82-4
Molecular FormulaC7H3I3O2
Molecular Weight499.81
InChIInChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChIKey ZMZGFLUUZLELNE-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(I)=CC(I)=C1I
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MassMS-NW-2421 2,3,5-triiodobenzoic acid C7H3I3O2 (Mass of molecular ion: 500)
Source Temperature: 240 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.3 18.0 6.1 28.0 2.1 36.0 1.5 37.0 10.9 38.0 6.3 39.0 2.0 44.0 4.2 45.0 5.4 49.0 4.5 50.0 4.8 53.0 3.5 61.0 3.6 62.0 9.0 63.0 29.5 63.5 1.2 64.0 3.7 72.0 2.1 73.0 24.5 74.0 100.0 75.0 35.1 76.0 3.0 77.0 1.0 90.0 6.9 91.0 42.2 92.0 7.0 101.0 1.3 118.0 2.2 119.0 8.5 120.0 1.3 127.0 25.5 128.0 13.3 152.0 2.2 164.0 1.5 176.0 4.4 179.0 1.9 189.0 7.6 190.0 5.8 191.0 2.4 200.0 3.8 201.0 23.7 202.0 4.3 217.0 4.0 218.0 53.9 219.0 4.3 245.0 9.6 246.0 9.9 247.0 3.6 250.0 3.7 254.0 6.5 317.0 3.3 328.0 2.8 329.0 1.0 345.0 1.1 373.0 5.9 374.0 6.5 483.0 3.1 500.0 29.7 501.0 2.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H3 I3 O2 0.042 g : 0.5 ml DMSO-d6 2,3,5-triiodobenzoic acid 
Assign. Shift(ppm)
A 14. B 8.342 C 7.760 J(B,C)=2.0HZ
Hz ppm Int.3334.96 8.345 986 3333.01 8.340 988 3102.54 7.764 1000 3100.59 7.759 971
in DMSO-d6
KBr disc
nujol mull
