CAS No.: 484-11-7 — Neocuproine (2，9-二甲基-1，10-菲罗啉)

1. Primary Information

English name:	Neocuproine
CAS No.:	484-11-7
Molecular formula:	C₁₄H₁₂N₂
Molecular weight:	208.26 g/mol
SMILES:	CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C
Structural class:
Other identifiers:	2,9-dimethyl-1,10-phenanthroline 2,9-dimethyl-o-phenanthroline 3,6-dimethyl-4,5-phenanthroline neocuproine neocuproine hydrochloride

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	AR，98%	32	RT	in stock	-
Kehua Intelligence	5g	AR，98%	120	RT	in stock	-
Kehua Intelligence	25g	AR，98%	536	RT	in stock	-
Kehua Intelligence	100g	AR，98%	2080	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 30 0 0 0 0 0 0 0999 V2000 1.3676 1.1813 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 1.1812 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 0.0108 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.0107 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -1.2193 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -1.2195 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -2.4303 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -2.4304 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -1.1987 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 1.1613 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 1.1612 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 0.0083 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 0.0082 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 2.4870 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 2.4869 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -3.3806 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -3.3807 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -2.1254 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 -2.1255 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 0.0314 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 2.5921 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 3.3057 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 2.5923 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 3.3057 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 2.5919 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 2.5919 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,9-dimethyl-1,10-phenanthroline

4.2 InChI

InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3

4.3 InChIKey

IYRGXJIJGHOCFS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C

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)