3-Nitrophthalic acid(603-11-2) IR2
Product Name3-Nitrophthalic acid
CAS603-11-2
Molecular FormulaC8H5NO6
Molecular Weight211.13
InChIInChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey KFIRODWJCYBBHY-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC=CC([N+]([O-])=O)=C1C(O)=O
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MassMS-NW-8175 3-nitrophthalic acid C8H5NO6 (Mass of molecular ion: 211)
Source Temperature: 210 °C Sample Temperature: 190 °C Direct, 75 eV
16.0 1.3 17.0 2.4 18.0 13.9 27.0 3.0 28.0 8.2 30.0 22.7 37.0 5.7 37.5 1.2 38.0 5.1 39.0 19.7 44.0 48.4 45.0 5.4 46.0 1.3 49.0 3.1 50.0 19.1 51.0 12.8 52.0 1.7 53.0 8.9 55.0 2.2 61.0 2.6 62.0 4.0 63.0 11.0 64.0 7.1 65.0 79.8 66.0 5.3 73.0 4.7 74.0 28.0 75.0 100.0 76.0 18.7 77.0 5.9 79.0 1.0 81.0 14.6 91.0 11.5 92.0 8.3 93.0 13.8 94.0 1.0 103.0 20.9 104.0 8.0 105.0 4.1 107.0 2.0 109.0 5.0 119.0 11.9 120.0 2.2 121.0 53.7 122.0 4.7 123.0 8.5 137.0 15.9 138.0 1.3 147.0 2.5 148.0 1.5 149.0 90.9 150.0 10.7 151.0 2.4 163.0 2.8 167.0 90.8 168.0 7.7 169.0 1.0 177.0 1.1 193.0 1.0 194.0 3.6 211.0 1.8
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H5 N O6 0.035 g : 0.5 ml DMSO-d6 3-nitrophthalic acid 
Assign. Shift(ppm)
A 13.8 B 8.321 C 8.246 D 7.809
Hz ppm Int.5530.78 13.840 26 3330.69 8.335 625 3329.63 8.332 707 3322.36 8.314 714 3321.29 8.311 724 3300.14 8.258 636 3299.28 8.256 639 3292.44 8.239 738 3291.38 8.236 680 3128.76 7.829 646 3120.86 7.809 1000 3112.74 7.789 565
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1H NMR 89.56 MHz C8 H5 N O6 0.039 g : 0.5 ml DMSO-d6 3-nitrophthalic acid Assign. Shift(ppm)
A 12. B 8.30 C 8.24 D 7.808
Hz ppm Int.749.13 8.365 490 747.85 8.351 606 745.46 8.324 39 744.78 8.316 38 742.13 8.287 618 741.10 8.275 958 739.82 8.261 904 736.23 8.221 49 734.27 8.199 1000 732.98 8.185 535 730.85 8.161 40 705.81 7.881 806 697.86 7.793 998 695.81 7.770 40 689.92 7.704 417
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
