CAS No.: 16968-19-7 — 2,2'-Dinitrobibenzyl (2,2'-二硝基联苄)

1. Primary Information

English name:	2,2'-Dinitrobibenzyl
CAS No.:	16968-19-7
Molecular formula:	C₁₄H₁₂N₂O₄
Molecular weight:	272.26 g/mol
SMILES:	C1=CC=C(C(=C1)CCC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	≥98%(HPLC)	20	RT	in stock	-
Kehua Intelligence	5g	≥98%(HPLC)	31	RT	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	80	RT	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	232	RT	in stock	-
Kehua Intelligence	500g	≥98%(HPLC)	976	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 33 0 0 0 0 0 0 0999 V2000 -3.7703 2.2982 -1.2285 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1318 -1.3669 -2.3886 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6023 2.1794 -0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -1.6334 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 1.7041 -0.7908 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3713 -1.1475 -1.4164 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4371 0.2934 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -0.6145 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -0.2489 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -0.0425 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.4491 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -0.3200 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -1.4783 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 0.7659 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 -0.0822 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 0.2217 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 -2.0100 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 1.3082 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 -1.3117 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 1.0358 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 0.4248 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 1.2522 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -1.6799 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.6466 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -2.0745 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 0.9906 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 0.4305 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 0.0337 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -2.9655 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 1.9430 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -1.7254 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 1.4583 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene

4.2 InChI

InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2

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)