3,5-DINITROBENZYL ALCOHOL(71022-43-0) MS
Product Name3,5-DINITROBENZYL ALCOHOL
CAS71022-43-0
Molecular FormulaC7H6N2O5
Molecular Weight198.13
InChIInChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2
InChIKey GPHYIQCSMDYRGJ-UHFFFAOYSA-N
SmilesC1(CO)=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1
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MassMS-NW-6947 3,5-dinitrobenzyl alcohol C7H6N2O5 (Mass of molecular ion: 198)
Source Temperature: 220 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.7 18.0 6.7 26.0 1.3 27.0 7.4 28.0 6.9 29.0 11.2 30.0 31.3 31.0 17.6 37.0 3.2 38.0 6.6 39.0 21.3 40.0 4.1 42.0 1.0 43.0 1.1 46.0 3.0 49.0 1.1 50.0 22.8 51.0 41.8 52.0 18.1 53.0 4.6 55.0 6.0 61.0 3.2 62.0 13.9 63.0 19.2 64.0 5.7 65.0 12.7 66.0 6.8 67.0 1.3 68.0 1.0 73.0 2.5 74.0 18.7 75.0 52.6 76.0 19.3 77.0 41.3 78.0 16.9 79.0 2.7 81.0 1.2 86.0 2.4 87.0 10.2 88.0 27.7 89.0 8.8 90.0 1.5 91.0 1.2 92.0 9.5 93.0 6.8 94.0 2.5 103.0 3.1 104.0 3.5 105.0 58.7 106.0 22.8 107.0 3.1 120.0 2.1 121.0 3.6 122.0 39.6 123.0 7.6 124.0 1.5 134.0 57.7 135.0 6.9 136.0 1.1 149.0 1.4 150.0 2.5 151.0 25.3 152.0 100.0 153.0 50.4 154.0 4.2 166.0 1.4 168.0 1.9 169.0 10.9 170.0 2.1 181.0 16.2 182.0 3.5 195.0 2.9 196.0 2.4 197.0 6.5 198.0 22.4 199.0 2.2
400 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 3,5-dinitrobenzyl alcohol 
Assign. Shift(ppm)
A 8.705 B 8.573 C 5.87 D 4.754
Hz ppm Int.3481.14 8.711 256 3480.53 8.709 204 3479.00 8.706 476 3477.48 8.702 215 3476.87 8.700 278 3434.60 8.595 22 3427.28 8.576 1000 3426.36 8.574 698 3425.14 8.571 900 2346.19 5.871 92 1900.02 4.755 697
KBr disc
nujol mull
