CAS No.: 40487-42-1 — Pendimethalin (-)

1. Primary Information

English name:	Pendimethalin
CAS No.:	40487-42-1
Molecular formula:	C₁₃H₁₉N₃O₄
Molecular weight:	281.31 g/mol
SMILES:	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
Structural class:
Other identifiers:	N-(1-ethylpropyl)-2,6-dinitro-3,4-xylidine N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine pendimethalin Prowl

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥99%	240	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	64	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetone	64	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetone	166	2-8℃	in stock	-
Kehua Intelligence	5g	98%	224	2-8℃	in stock	-
Kehua Intelligence	25g	98%	672	2-8℃	in stock	-
Kehua Intelligence	100g	98%	1504	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 39 0 0 0 0 0 0 0999 V2000 -1.8280 3.0913 -0.0652 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2835 2.6709 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -3.5767 -0.4360 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8095 -1.9591 -0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.4236 -0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 2.2905 -0.2504 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6474 -2.3594 -0.5095 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1808 0.6952 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.4451 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -0.2059 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -0.0182 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 0.8907 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -1.3971 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 0.4425 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 1.3127 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.0370 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -0.9255 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -1.8451 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 1.4191 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -1.4317 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 1.7390 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 0.6921 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -0.6033 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -1.2726 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -0.0108 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 1.0405 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.0219 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 2.3706 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.2033 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -0.3340 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 1.1015 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -0.4930 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -2.9067 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.0334 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 2.0148 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 0.9410 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -2.5273 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -1.0930 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -1.1148 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M CHG 4 1 -1 3 -1 6 1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline

4.2 InChI

InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

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)