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Molecule
Linuron
CAS: 330-55-2 · C9H10Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 330-55-2
- Molecular Formula
- C9H10Cl2N2O2
- Molecular Mass
- 249.10 g/mol
Identifiers
CAS Registry Number
330-55-2
SMILES
CON(C)C(O)=Nc1ccc(Cl)c(Cl)c1
InChI Key
XKJMBINCVNINCA-UHFFFAOYSA-N
InChI
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
Names and Synonyms
- Linuron Common Name
- Urea, N′-(3,4-dichlorophenyl)-N-methoxy-N-methyl- Synonym
- Urea, 3-(3,4-dichlorophenyl)-1-methoxy-1-methyl- Synonym
- N′-(3,4-Dichlorophenyl)-N-methoxy-N-methylurea Synonym
- Afalon Synonym
- Afalon inuron Synonym
- 3-(3,4-Dichlorophenyl)-1-methoxy-1-methylurea Synonym
- N-(3,4-Dichlorophenyl)-N′-methyl-N′-methoxyurea Synonym
- Du Pont 326 Synonym
- Herbicide 326 Synonym
- Lorox Synonym
- 1-Methoxy-1-methyl-3-(3,4-dichlorophenyl)urea Synonym
- Sinuron Synonym
- Aphalon Synonym
- Linuron Synonym
- Cephalon Synonym
- N-(3,4-Dichlorophenyl)-N′-methoxy-N′-methylurea Synonym
- 1-(3,4-Dichlorophenyl)-3-methoxy-3-methylurea Synonym
- 3-(3,4-Dichlorophenyl)-1-methyl-1-methoxyurea Synonym
- Lorex Synonym
- Du Pont Herbicide 326 Synonym
- Methoxydiuron Synonym
- 3-(3′,4′-Dichlorophenyl)-1-methoxy-1-methylurea Synonym
- Sarclex Synonym
- Alfalone Synonym
- Alfalon Synonym
- Linurex Synonym
- Linex Synonym
- Liron Synonym
- Afalon Dys. 450SC Synonym
- Galolin Mono Synonym
- Linex (herbicide) Synonym
- Afalon 450 SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.10 g/mol | CAS Common Chemistry |
| 249.09699999999998 g/mol | RDKit | |
| 249.097 g/mol | RDKit | |
| 249.091 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C(Cl)=C1)N(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | Linuron | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.06 Ų | RDKit |
| 44.83 Ų | chempirical lib | |
| LogP | 3.0321000000000007 | RDKit |
| 3.0321 | RDKit | |
| Molar Refractivity | 60.95780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 248.01193292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 249.10 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
