CAS No.: 29091-05-2 — Dinitramine (氨氟灵)

1. Primary Information

English name:	Dinitramine
CAS No.:	29091-05-2
Molecular formula:	C₁₁H₁₃F₃N₄O₄
Molecular weight:	322.24 g/mol
SMILES:	CCN(CC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
Structural class:
Other identifiers:	Cobex diethamine dinitramine USB 3584

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	152	2-8℃	in stock	-
Kehua Intelligence	50mg	HPLC≥99%	360	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 35 35 0 0 0 0 0 0 0999 V2000 -3.8315 -1.7294 -0.0345 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 0.1498 1.0286 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 0.1300 -1.1459 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 3.4334 -0.1012 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8780 2.5120 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -3.5695 -0.0248 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2891 -2.3462 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 0.1156 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 2.4274 -0.0915 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0409 -2.4560 -0.0383 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1827 2.1581 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -0.0085 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 1.1320 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 0.1656 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 0.2071 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -1.2741 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 1.0069 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -0.2587 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -1.3993 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 -0.1563 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.1853 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -0.4252 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -0.5583 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 1.1461 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -0.6303 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 1.1288 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -2.3775 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 0.5940 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 -1.1441 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -0.1625 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 1.0378 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -0.7434 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 0.2504 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 3.0926 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 2.0534 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 4 4 -1 6 -1 9 1 10 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-N,3-N-diethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine

4.2 InChI

InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)