2-Methyl-3-nitrophenol(5460-31-1) MS
Product Name2-Methyl-3-nitrophenol
CAS5460-31-1
Molecular FormulaC7H7NO3
Molecular Weight153.14
InChIInChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey GAKLFAZBKQGUBO-UHFFFAOYSA-N
SmilesC1(O)=CC=CC([N+]([O-])=O)=C1C
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MassMS-IW-9258 3-nitro-o-cresol C7H7NO3 (Mass of molecular ion: 153)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 2.8 26.0 1.7 27.0 9.2 28.0 8.4 29.0 2.2 30.0 2.3 37.0 1.7 38.0 4.2 39.0 32.1 40.0 2.5 41.0 6.6 43.0 2.4 50.0 9.8 51.0 25.4 52.0 18.6 53.0 33.4 54.0 2.5 55.0 7.2 61.0 1.2 62.0 3.1 63.0 9.1 64.0 2.5 65.0 5.0 66.0 3.0 67.0 10.8 68.0 3.8 74.0 2.8 75.0 2.5 76.0 2.3 77.0 75.9 78.0 24.5 79.0 22.3 80.0 25.5 81.0 10.2 89.0 1.1 90.0 2.3 91.0 1.5 92.0 1.4 94.0 2.8 95.0 1.1 105.0 7.7 106.0 5.3 107.0 9.3 108.0 32.1 109.0 5.1 121.0 1.1 123.0 1.3 136.0 100.0 137.0 9.2 153.0 64.3 154.0 5.7
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H7 N O3 0.038 g : 0.5 ml DMSO-d6 3-nitro-o-cresol 
Assign. Shift(ppm)
A 10.35 B 7.320 C 7.241 D 7.151 E 2.250
Hz ppm Int.4138.64 10.356 476 2931.06 7.335 87 2929.84 7.332 98 2923.13 7.315 147 2921.75 7.311 152 2901.92 7.262 87 2893.83 7.241 163 2885.74 7.221 83 2861.94 7.162 132 2860.72 7.159 139 2854.00 7.142 90 2852.63 7.138 89 899.20 2.250 1000
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1H NMR 89.56 MHz C7 H7 N O3 0.047 g : 0.5 ml DMSO-d6 3-nitro-o-cresol Assign. Shift(ppm)
A 10.3 B 7.30 C 7.24 D 7.15 E 2.247
Hz ppm Int.923.58 10.313 315 659.03 7.359 39 657.64 7.344 23 655.00 7.314 135 651.86 7.279 168 647.75 7.233 223 643.07 7.181 167 640.58 7.153 116 639.77 7.144 111 637.28 7.116 32 636.18 7.104 51 632.59 7.064 24 201.34 2.249 1000 194.97 2.177 28 194.09 2.168 24
KBr disc
nujol mull
4880 A,200 M,powder
