CAS No.: 67-20-9 — Nitrofurantoin (硝基呋喃妥因)

1. Primary Information

English name:	Nitrofurantoin
CAS No.:	67-20-9
Molecular formula:	C₈H₆N₄O₅
Molecular weight:	238.16 g/mol
SMILES:	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]
Structural class:
Other identifiers:	Furadantin Furadantine Furadoine Furadonine Furantoin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥98%	80	2-8℃,避光	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	96	2-8℃,避光	in stock	-
Kehua Intelligence	1ml	1000μg/ml in methanol	208	2-8℃,避光	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetonitrile	208	2-8℃,避光	in stock	-
Kehua Intelligence	25g	高纯，98%(HPLC)	51	2-8℃,避光	in stock	-
Kehua Intelligence	100g	高纯，98%(HPLC)	192	2-8℃,避光	in stock	-
Kehua Intelligence	500g	高纯，98%(HPLC)	640	2-8℃,避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 24 0 0 0 0 0 0 0999 V2000 -2.1954 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -2.2743 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 2.2009 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -0.1748 0.0007 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3840 -1.9581 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 0.0464 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 0.8415 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -0.6995 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5006 -1.1629 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -1.2334 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 0.9850 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 0.4310 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 -0.0022 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 1.6770 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 0.1176 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 1.4794 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -1.6179 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -1.6180 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 0.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -1.1011 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 2.6199 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 2.2402 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 M CHG 2 4 -1 9 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

4.2 InChI

InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+

4.3 InChIKey

NXFQHRVNIOXGAQ-YCRREMRBSA-N

4.4 Canonical SMILES

C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]

4.5 Isomeric SMILES

C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]

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)