CAS No.: 330-54-1 — Diuron (甲醇中敌草隆)

1. Primary Information

English name:	Diuron
CAS No.:	330-54-1
Molecular formula:	C₉H₁₀Cl₂N₂O
Molecular weight:	233.09 g/mol
SMILES:	CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
Structural class:
Other identifiers:	3-(3,4-Dichlorophenyl)-1,1-dimethylurea DCMU Diuron

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methanol	64	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000 μg/mL in methanol	166	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 3.6675 2.0988 -0.0125 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -1.0133 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.6094 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 0.2789 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 0.4873 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.1436 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 -0.3797 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 1.1512 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.1924 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -0.4524 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 1.7360 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 0.8121 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -1.5315 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -0.5293 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 1.4868 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 2.1949 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -2.0309 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 -0.1649 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -0.1939 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -1.5319 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 2.0388 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 2.1447 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 2.1295 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 -2.5816 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(3,4-dichlorophenyl)-1,1-dimethylurea

4.2 InChI

InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

4.3 InChIKey

XMTQQYYKAHVGBJ-UHFFFAOYSA-N

4.4 Canonical SMILES

CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl

4.5 Isomeric SMILES

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)