Methyl 5-nitroisophthalate(1955-46-0) MS
Product NameMethyl 5-nitroisophthalate
CAS1955-46-0
Molecular FormulaC9H7NO6
Molecular Weight225.15
InChIInChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey ZCRNIIJXDRYWDU-UHFFFAOYSA-N
SmilesC1(C(OC)=O)=CC([N+]([O-])=O)=CC(C(O)=O)=C1
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MassMS-NW-9591 methyl hydrogen 5-nitroisophthalate C9H7NO6 (Mass of molecular ion: 225)
Source Temperature: 180 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 1.9 17.0 1.0 18.0 5.4 28.0 1.1 50.0 2.1 53.0 1.2 59.0 2.3 63.0 2.1 64.0 1.3 65.0 1.5 74.0 6.6 75.0 11.1 76.0 1.2 77.0 1.5 91.0 1.2 92.0 1.3 102.0 3.9 103.0 1.0 108.0 1.0 119.0 7.4 120.0 12.1 121.0 1.5 133.0 1.1 134.0 1.3 135.0 1.3 136.0 5.0 147.0 3.7 148.0 26.1 149.0 3.1 162.0 1.2 163.0 4.0 164.0 4.5 165.0 2.0 166.0 1.8 179.0 6.3 180.0 7.3 194.0 100.0 195.0 22.6 196.0 2.7 208.0 2.8 224.0 5.7 225.0 25.5 226.0 2.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H7 N O6 0.040 g : 0.5 ml DMSO-d6 methyl hydrogen 5-nitroisophthalate 
Assign. Shift(ppm)
A 14.0 B *1 8.74 C *1 8.72 D *1 8.672 E 3.964
Hz ppm Int.3494.59 8.745 94 3492.88 8.740 124 3492.24 8.739 190 3490.74 8.735 198 3487.97 8.728 176 3486.47 8.724 208 3484.12 8.718 108 3467.45 8.677 158 3465.96 8.673 249 3464.46 8.669 123 1584.25 3.965 1000
KBr disc
4880 A,200 M,powder
