2,4-DINITROBENZOIC ACID(610-30-0) IR1
Product Name2,4-DINITROBENZOIC ACID
CAS610-30-0
Molecular FormulaC7H4N2O6
Molecular Weight212.12
InChIInChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)
InChIKey ZIIGSRYPZWDGBT-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
-
MassMS-NW-0484 2,4-dinitrobenzoic acid C7H4N2O6 (Mass of molecular ion: 212)
Source Temperature: 210 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 3.0 28.0 3.5 29.0 1.0 30.0 100.0 37.0 4.3 38.0 7.4 39.0 4.5 44.0 8.0 45.0 5.2 46.0 3.1 49.0 1.7 50.0 16.3 51.0 4.9 52.0 5.9 53.0 30.6 54.0 1.7 55.0 1.4 61.0 3.4 62.0 7.7 63.0 25.3 64.0 30.9 65.0 2.7 66.0 2.2 69.0 1.5 73.0 4.4 74.0 28.0 75.0 36.6 76.0 10.4 77.0 3.1 78.0 1.0 79.0 3.4 80.0 4.3 90.0 4.0 91.0 15.7 92.0 23.6 93.0 2.7 103.0 1.7 107.0 1.3 108.0 10.9 118.0 4.3 119.0 5.1 120.0 33.4 121.0 3.0 122.0 15.7 123.0 1.2 136.0 1.1 138.0 1.1 148.0 6.4 149.0 1.4 151.0 1.2 164.0 1.9 168.0 50.7 169.0 3.9 182.0 2.0 195.0 1.8 196.0 2.3 212.0 26.0 213.0 2.2
90 MHz in DMSO-d6
-
1H NMR 89.56 MHz C7 H4 N2 O6 0.048 g : 0.5 ml DMSO-d6 2,4-dinitrobenzoic acid 
Assign. Shift(ppm)
A 13. B 8.778 C 8.586 D 8.118
Hz ppm Int.789.62 8.817 34 787.51 8.794 767 785.31 8.769 1000 774.87 8.652 499 772.67 8.628 352 769.10 8.588 36 766.53 8.559 659 764.24 8.534 564 748.03 8.353 29 730.53 8.157 982 727.23 8.121 26 722.19 8.064 677 719.81 8.038 30
KBr disc
nujol mull
4880 A,150M,powder
