Product Name2,4,6-trinitrobenzene-1,3-diamine
CAS1630-08-6
Molecular FormulaC6H5N5O6
Molecular Weight243.13
InChIInChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2
InChIKey FZAZPMLWYUKRAE-UHFFFAOYSA-N
SmilesC1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C(N)=C1[N+]([O-])=O
Mass
MS-IW-3303 2,4,6-trinitro-m-phenylenediamine C6H5N5O6 (Mass of molecular ion: 243)
Source Temperature: 130 °C Sample Temperature: 110 °C Direct, 75 eV
28.0 5.9 30.0 3.2 38.0 1.4 39.0 3.6 40.0 1.4 42.0 1.2 44.0 2.9 50.0 1.5 51.0 3.6 52.0 10.1 53.0 4.9 54.0 2.3 62.0 1.2 63.0 1.4 64.0 3.4 65.0 3.7 66.0 3.6 67.0 3.6 68.0 2.1 69.0 1.4 75.0 1.8 76.0 10.4 77.0 9.0 78.0 7.9 79.0 3.5 80.0 2.4 89.0 1.8 90.0 2.7 91.0 2.1 92.0 2.0 93.0 8.3 94.0 1.2 95.0 1.5 103.0 2.2 104.0 8.6 105.0 3.1 106.0 1.1 107.0 2.0 117.0 1.7 121.0 1.2 122.0 1.2 133.0 2.1 134.0 1.5 151.0 11.4 167.0 5.0 209.0 2.2 213.0 7.5 226.0 1.8 227.0 1.3 243.0 100.0 244.0 8.9 245.0 1.6 262.0 1.1
400 MHz in DMSO-d6 at 59C
1H NMR | 399.65 MHz |
C6 H5 N5 O6 | 0.027 g : 0.5 ml DMSO-d6 at 60C |
2,4,6-trinitro-m-phenylenediamine |
Assign. Shift(ppm) |
Hz ppm Int.
3722.69 9.315 22 3720.70 9.310 28 3719.64 9.308 28 3717.65 9.303 32 3707.73 9.278 1000 3704.68 9.270 174 3695.83 9.248 361
in DMSO-d6
KBr disc
nujol mull
2,4,6-trinitrobenzene-1,3-diamine (1630-08-6) IR1 Atlas of Related Products
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