CAS No.: 16533-45-2 — 2-(Ethoxycarbonyl)-6-nitrobenzoic acid (2-羧基-3-硝基苯甲酸乙酯)

1. Primary Information

English name:	2-(Ethoxycarbonyl)-6-nitrobenzoic acid
CAS No.:	16533-45-2
Molecular formula:	C₁₀H₉NO₆
Molecular weight:	239.18 g/mol
SMILES:	CCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	160	RT	in stock	-
Kehua Intelligence	5g	97%	24	RT	in stock	-
Kehua Intelligence	25g	97%	48	RT	in stock	-
Kehua Intelligence	100g	97%	160	RT	in stock	-
Kehua Intelligence	500g	97%	640	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 26 0 0 0 0 0 0 0999 V2000 -2.9159 0.3668 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 -1.4242 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -2.0559 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 -2.3365 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 0.7754 -0.2564 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1602 -1.2143 -0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 0.0351 -0.1801 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5875 0.4848 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -0.1335 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 0.6392 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 1.8758 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 2.0301 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 2.6484 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 -0.2909 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -1.5912 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -0.3396 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2529 0.5306 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 2.3868 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 2.6684 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 3.7313 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 -1.2699 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -0.5740 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 0.0205 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3299 1.4733 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 0.7887 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -3.0347 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 M CHG 2 5 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-ethoxycarbonyl-6-nitrobenzoic acid

4.2 InChI

InChI=1S/C10H9NO6/c1-2-17-10(14)6-4-3-5-7(11(15)16)8(6)9(12)13/h3-5H,2H2,1H3,(H,12,13)

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)