2-Methyl-4,6-dinitrophenol(534-52-1) MS
Product Name2-Methyl-4,6-dinitrophenol
CAS534-52-1
Molecular FormulaC7H6N2O5
Molecular Weight198.13
InChIInChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
InChIKey ZXVONLUNISGICL-UHFFFAOYSA-N
SmilesC1(O)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C
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MassMS-NW-0188 4,6-dinitro-o-cresol C7H6N2O5 (Mass of molecular ion: 198)
Source Temperature: 150 °C Sample Temperature: 0 °C Direct, 75 eV
27.0 5.3 28.0 1.9 29.0 1.2 30.0 13.3 37.0 1.3 38.0 3.1 39.0 13.6 40.0 2.2 41.0 1.0 43.0 4.0 50.0 11.1 51.0 26.3 52.0 11.2 53.0 17.6 54.0 1.1 55.0 1.8 61.0 1.0 62.0 3.0 63.0 5.4 64.0 3.2 65.0 7.5 66.0 4.9 67.0 9.7 68.0 1.8 69.0 1.7 74.0 3.7 75.0 3.3 76.0 5.0 77.0 10.8 78.0 4.9 79.0 2.8 80.0 1.2 92.0 1.1 93.0 8.7 94.0 2.3 104.0 2.4 105.0 27.4 106.0 14.9 107.0 4.9 121.0 22.8 122.0 2.8 134.0 2.3 151.0 1.0 152.0 3.0 168.0 8.2 180.0 1.3 181.0 1.7 182.0 1.8 198.0 100.0 199.0 9.1 200.0 1.4
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H6 N2 O5 0.041 g : 0.5 ml DMSO-d6 4,6-dinitro-o-cresol 
Assign. Shift(ppm)
A 8.569 B 8.350 C 5.1 D 2.335
Hz ppm Int.3426.15 8.573 218 3423.34 8.566 233 3338.99 8.355 167 3338.26 8.353 190 3336.18 8.348 175 3335.33 8.346 180 2045.53 5.119 43 933.35 2.336 1000
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1H NMR 89.56 MHz C7 H6 N2 O5 0.035 g : 0.5 ml DMSO-d6 4,6-dinitro-o-cresol Assign. Shift(ppm)
A 9.0 B 8.574 C 8.358 D 2.336 J(B,C)=2.9HZ J(B,D)=0.6HZ J(C,D)=0.9HZ
Hz ppm Int.804.69 8.985 32 770.00 8.598 169 769.44 8.592 175 767.13 8.566 227 766.56 8.560 240 763.75 8.528 33 750.44 8.380 193 749.56 8.370 209 747.56 8.348 166 746.69 8.338 165 214.88 2.400 33 214.56 2.396 33 210.06 2.346 710 209.31 2.338 1000 208.69 2.331 759 203.88 2.277 47 202.81 2.265 34 202.06 2.257 29
KBr disc
nujol mull
