4-Nitrobenzoic acid(62-23-7) IR2
Product Name4-Nitrobenzoic acid
CAS62-23-7
Molecular FormulaC7H5NO4
Molecular Weight167.12
InChIInChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-0315 p-nitrobenzoic acid C7H5NO4 (Mass of molecular ion: 167)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 1.3 27.0 1.8 30.0 8.9 37.0 2.0 38.0 3.1 39.0 12.1 45.0 3.0 49.0 1.2 50.0 18.7 51.0 12.6 53.0 3.2 61.0 1.0 62.0 1.6 63.0 3.3 64.0 2.3 65.0 64.8 66.0 3.7 73.0 2.1 74.0 10.9 75.0 17.2 76.0 13.0 77.0 1.5 81.0 7.7 92.0 2.9 93.0 5.9 103.0 5.6 104.0 6.3 109.0 9.9 120.0 1.9 121.0 43.8 122.0 3.5 137.0 10.6 150.0 3.0 151.0 2.1 167.0 100.0 168.0 8.2 169.0 1.1
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H5 N O4 0.043 g : 0.5 ml DMSO-d6 p-nitrobenzoic acid 
Assign. Shift(ppm)
A 8.316 B 8.197
Hz ppm Int.753.42 8.413 43 751.86 8.396 277 749.51 8.369 115 747.17 8.343 28 745.21 8.321 178 742.77 8.294 1000 741.31 8.278 227 737.79 8.238 229 736.33 8.222 988 733.89 8.195 184 732.13 8.175 29 729.59 8.147 120 727.15 8.120 280 725.59 8.102 44
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
