CAS No.: 19937-59-8 — Metoxuron (3-(3-CHLORO-4-SULPHOPHENYL)3-METHYL-5-PYRAZOLONE)

1. Primary Information

English name:	Metoxuron
CAS No.:	19937-59-8
Molecular formula:	C₁₀H₁₃ClN₂O₂
Molecular weight:	228.67 g/mol
SMILES:	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl
Structural class:
Other identifiers:	3-(3-chloro-4-methoxyphenyl)-1,1-dimethylurea Metoxuron MX3 herbicide

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in acetonitrile	312	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 28 0 0 0 0 0 0 0999 V2000 3.3059 2.2643 -0.1019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -0.6704 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -1.6293 -0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 0.4994 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 0.2027 0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 0.2085 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 1.2498 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -1.1107 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -0.4070 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -0.3607 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 0.9630 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 -1.3973 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -0.5732 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 1.6508 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -0.8900 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 1.4901 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 2.2799 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 -1.9732 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -2.4307 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -0.2529 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 -0.3919 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8496 -1.6425 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 1.9113 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 2.1312 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 2.0078 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 -1.0508 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -1.7827 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.0235 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(3-chloro-4-methoxyphenyl)-1,1-dimethylurea

4.2 InChI

InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)

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)