4-Amino-3,5-diiodobenzoic acid(2122-61-4) IR2
Product Name4-Amino-3,5-diiodobenzoic acid
CAS2122-61-4
Molecular FormulaC7H5I2NO2
Molecular Weight388.93
InChIInChI=1S/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
InChIKey WXTVPMWCUMEVSZ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(I)=C(N)C(I)=C1
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MassMS-NW-7356 4-amino-3,5-diiodobenzoic acid C7H5I2NO2 (Mass of molecular ion: 389)
Source Temperature: 190 °C Sample Temperature: 180 °C Direct, 75 eV
18.0 1.0 28.0 1.1 37.0 2.7 38.0 2.8 39.0 2.8 41.0 1.0 45.0 1.5 50.0 1.0 51.0 2.2 52.0 7.2 53.0 1.5 61.0 6.6 62.0 12.0 63.0 13.1 64.0 4.8 65.0 4.7 74.0 1.7 78.0 2.0 79.0 5.2 80.0 1.1 87.0 1.1 88.0 2.5 89.0 8.8 90.0 11.0 91.0 2.5 106.0 1.0 107.0 6.0 108.5 1.2 117.0 3.3 118.0 4.6 127.0 4.3 128.0 1.9 135.0 13.5 136.0 1.3 180.5 4.5 191.0 1.5 194.5 1.0 206.0 3.3 216.0 2.6 217.0 4.8 234.0 4.4 235.0 2.0 244.0 2.5 245.0 1.0 261.0 1.5 262.0 3.2 263.0 2.1 344.0 1.7 345.0 1.2 372.0 12.8 373.0 1.0 389.0 100.0 390.0 8.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H5 I2 N O2 0.039 g : 0.5 ml DMSO-d6 4-amino-3,5-diiodobenzoic acid 
Assign. Shift(ppm)
A 13. B 8.143 C 5.77
Hz ppm Int.3254.41 8.144 1000 2304.37 5.766 320
in DMSO-d6
KBr disc
nujol mull
