CAS No.: 39562-27-1 — Methyl 2-(2-nitrobenzylidene)acetoacetate (3-酮基-2-邻硝亚苄基-丁酰苯胺)

1. Primary Information

English name:	Methyl 2-(2-nitrobenzylidene)acetoacetate
CAS No.:	39562-27-1
Molecular formula:	C₁₂H₁₁NO₅
Molecular weight:	249.22 g/mol
SMILES:	CC(=O)C(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	98%	960	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 29 0 0 0 0 0 0 0999 V2000 -3.6057 -0.0819 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -0.0056 2.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 0.5877 -1.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 2.6998 0.6973 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3455 2.1905 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 1.8847 0.1969 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1365 -0.3888 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 0.5644 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -0.0791 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -0.2301 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -1.6715 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 0.2303 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -2.0055 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -1.0548 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -0.7600 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 0.1521 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -2.2516 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 0.2191 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.2944 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -2.4237 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.9408 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -3.0061 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -1.3156 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 -2.4757 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -2.6253 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 -2.7540 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6060 -0.0124 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2467 -0.3974 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 1.2826 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M CHG 2 4 -1 6 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

4.2 InChI

InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3/b10-7+

4.3 InChIKey

APKKCRAKPMSAEI-JXMROGBWSA-N

4.4 Canonical SMILES

CC(=O)C(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC

4.5 Isomeric SMILES

CC(=O)/C(=C\C1=CC=CC=C1[N+](=O)[O-])/C(=O)OC

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)