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Molecule
Monolinuron
CAS: 1746-81-2 · C9H11ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1746-81-2
- Molecular Formula
- C9H11ClN2O2
- Molecular Mass
- 214.65 g/mol
Identifiers
CAS Registry Number
1746-81-2
SMILES
CON(C)C(=O)Nc1ccc(Cl)cc1
InChI Key
LKJPSUCKSLORMF-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
Names and Synonyms
- Monolinuron Synonym
- Urea, N′-(4-chlorophenyl)-N-methoxy-N-methyl- Synonym
- Urea, 3-(p-chlorophenyl)-1-methoxy-1-methyl- Synonym
- N′-(4-Chlorophenyl)-N-methoxy-N-methylurea Synonym
- Aresin Synonym
- 3-(4-Chlorophenyl)-1-methoxy-1-methylurea Synonym
- N-4-Chlorophenyl-N′-methyl-N′-methoxyurea Synonym
- Monolinuron Synonym
- Arezine Synonym
- N-(4-Chlorophenyl)-N′-methoxy-N′-methylurea Synonym
- N′-(4-Chlorophenyl)-N-methyl-N-methoxyurea Synonym
- 3-(4-Chlorophenyl)-1-methyl-1-methoxyurea Synonym
- Arezin Synonym
- Monorotox Synonym
- N-Methyl-N-methoxy-N′-(4-chlorophenyl)urea Synonym
- 1-Methoxy-1-methyl-3-(4-chlorophenyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.65 g/mol | CAS Common Chemistry |
| 214.652 g/mol | RDKit | |
| 214.649 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Monolinuron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1)N(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LKJPSUCKSLORMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-83 °C | CAS Common Chemistry |
| Name | Monolinuron | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| 41.34 Ų | chempirical lib | |
| LogP | 2.365100000000001 | RDKit |
| 2.3651 | RDKit | |
| Molar Refractivity | 55.24270000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 214.050905272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 214.65 g/mol. Edit any field — others recompute live.
