Product Name2-Nitrobenzoic acid
CAS552-16-9
Molecular FormulaC7H5NO4
Molecular Weight167.12
InChIInChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
InChIKey SLAMLWHELXOEJZ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC=C1[N+]([O-])=O
Mass
MS-NW-1855 o-nitrobenzoic acid C7H5NO4 (Mass of molecular ion: 167)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 3.9 27.0 4.6 28.0 3.6 30.0 21.2 37.0 3.8 38.0 5.5 39.0 39.3 40.0 1.4 44.0 2.8 45.0 4.7 46.0 1.2 49.0 2.1 50.0 30.7 51.0 23.9 52.0 2.6 53.0 7.2 61.0 1.3 62.0 2.1 63.0 7.0 64.0 5.4 65.0 100.0 66.0 6.0 73.0 2.0 74.0 11.5 75.0 10.3 76.0 17.5 77.0 31.2 78.0 3.9 81.0 7.8 92.0 4.3 93.0 59.8 94.0 4.1 104.0 1.8 106.0 1.5 109.0 7.3 119.0 1.9 121.0 20.1 122.0 1.8 123.0 28.6 124.0 2.1 137.0 6.0 150.0 3.0 151.0 1.8 167.0 70.1 168.0 6.0
400 MHz in DMSO-d6
1H NMR | 399.65 MHz |
C7 H5 N O4 | 0.034 g : 0.5 ml DMSO-d6 |
o-nitrobenzoic acid |
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Assign. Shift(ppm) |
Hz ppm Int.
3208.50 8.029 34 3206.79 8.024 30 3202.88 8.015 595 3201.66 8.012 476 3200.44 8.009 474 3195.80 7.997 712 3193.60 7.991 713 3187.99 7.977 59 3157.47 7.901 445 3155.52 7.896 557 3153.32 7.891 77 3151.37 7.886 478 3150.15 7.883 647 3148.44 7.878 797 3143.31 7.866 79 3137.70 7.852 40 3135.74 7.847 42 3133.79 7.842 248 3132.08 7.838 373 3126.22 7.823 813 3124.51 7.819 749 3121.58 7.811 845 3119.63 7.806 884 3119.14 7.805 1000 3117.19 7.800 599 3114.01 7.792 758 3112.30 7.788 562 3106.69 7.774 225 3104.74 7.769 210
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
2-Nitrobenzoic acid(552-16-9) 13C NMR Atlas of Related Products
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