3-NITROPHENYLACETIC ACID(1877-73-2) MS
Product Name3-NITROPHENYLACETIC ACID
CAS1877-73-2
Molecular FormulaC8H7NO4
Molecular Weight181.15
InChIInChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey WUKHOVCMWXMOOA-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=CC([N+]([O-])=O)=C1
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MassMS-NW-7261 m-nitrophenylacetic acid C8H7NO4 (Mass of molecular ion: 181)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.1 18.0 5.2 27.0 4.2 28.0 4.3 29.0 2.0 30.0 6.5 37.0 2.3 38.0 6.2 39.0 25.5 40.0 3.7 41.0 3.0 43.0 2.6 44.0 1.7 45.0 10.6 49.0 1.0 50.0 9.1 51.0 16.1 52.0 5.0 53.0 6.0 55.0 2.9 61.0 2.9 62.0 9.6 63.0 29.5 64.0 10.6 65.0 12.4 66.0 1.3 67.0 1.8 74.0 2.7 75.0 2.7 76.0 1.7 77.0 43.2 78.0 12.0 79.0 33.3 80.0 2.4 81.0 1.3 85.0 1.0 86.0 2.1 87.0 2.2 88.0 1.2 89.0 57.0 90.0 96.3 91.0 46.5 92.0 4.0 95.0 2.8 105.0 4.3 106.0 2.4 107.0 10.5 117.0 5.2 120.0 52.1 121.0 4.7 123.0 1.8 134.0 4.6 135.0 23.5 136.0 95.8 137.0 18.9 138.0 1.8 139.0 21.0 140.0 1.6 153.0 2.9 164.0 6.9 165.0 1.8 181.0 100.0 182.0 9.5 183.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H7 N O4 0.047 g : 0.5 ml CDCl3 m-nitrophenylacetic acid 
Assign. Shift(ppm)
A 11.22 to 10.70 B 8.20 to 8.110 C 7.61 D 7.55 E 3.784
Hz ppm Int.732.04 8.174 341 729.74 8.149 226 729.14 8.142 239 726.83 8.116 185 724.95 8.095 82 724.52 8.090 85 688.21 7.685 72 682.23 7.618 220 679.92 7.592 450 677.10 7.561 74 676.33 7.552 100 675.13 7.539 72 671.80 7.502 219 664.03 7.415 70 339.06 3.786 1000
in CDCl3
KBr disc
nujol mull
