CAS No.: 41939-61-1 — N1-Methyl-4-nitrobenzene-1,2-diamine (N1-甲基-4-硝基-1,2-苯二胺)

1. Primary Information

English name:	N1-Methyl-4-nitrobenzene-1,2-diamine
CAS No.:	41939-61-1
Molecular formula:	C₇H₉N₃O₂
Molecular weight:	167.17 g/mol
SMILES:	CNC1=C(C=C(C=C1)[N+](=O)[O-])N
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	192	RT	in stock	-
Kehua Intelligence	1g	98%	32	RT	in stock	-
Kehua Intelligence	5g	98%	83	RT	in stock	-
Kehua Intelligence	25g	98%	384	RT	in stock	-
Kehua Intelligence	100g	98%	1480	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 21 21 0 0 0 0 0 0 0999 V2000 3.2546 1.2361 0.0151 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2711 -0.9567 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 0.1059 -0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -2.3445 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 0.1340 0.0449 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5513 0.0952 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -1.1050 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.3082 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 0.1208 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -1.0924 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 1.3210 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 1.1774 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 2.2602 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -2.0403 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 2.2843 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 -0.7756 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 1.4215 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 0.8869 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 2.0758 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -2.3888 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -3.2020 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M CHG 2 1 -1 5 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-N-methyl-4-nitrobenzene-1,2-diamine

4.2 InChI

InChI=1S/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3

4.3 InChIKey

MNIKERWISBANET-UHFFFAOYSA-N

4.4 Canonical SMILES

CNC1=C(C=C(C=C1)[N+](=O)[O-])N

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)