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Molecule
3-(4-Chlorophenyl)-1,1-Dimethylurea
CAS: 150-68-5 · C9H11ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150-68-5
- Molecular Formula
- C9H11ClN2O
- Molecular Mass
- 198.65 g/mol
Identifiers
CAS Registry Number
150-68-5
SMILES
CN(C)C(=O)Nc1ccc(Cl)cc1
InChI Key
BMLIZLVNXIYGCK-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
Names and Synonyms
- 3-(4-Chlorophenyl)-1,1-Dimethylurea Synonym
- Urea, N′-(4-chlorophenyl)-N,N-dimethyl- Synonym
- Urea, 3-(p-chlorophenyl)-1,1-dimethyl- Synonym
- N′-(4-Chlorophenyl)-N,N-dimethylurea Synonym
- N-(p-Chlorophenyl)-N′,N′-dimethylurea Synonym
- 1-(p-Chlorophenyl)-3,3-dimethylurea Synonym
- 3-(p-Chlorophenyl)-1,1-dimethylurea Synonym
- 3-(4-Chlorophenyl)-1,1-dimethylurea Synonym
- CMU Synonym
- 1,1-Dimethyl-3-(p-chlorophenyl)urea Synonym
- Karmex Monuron Herbicide Synonym
- Karmex W. monuron herbicide Synonym
- Monuron Synonym
- Telvar Synonym
- Telvar Monuron Weedkiller Synonym
- Telvar W. monuron weedkiller Synonym
- N,N-Dimethyl-N′-(4-chlorophenyl)urea Synonym
- N-(4-Chlorophenyl)-N′,N′-dimethylurea Synonym
- 1-(4-Chlorophenyl)-3,3-dimethylurea Synonym
- 1,1-Dimethyl-3-(4-chlorophenyl)urea Synonym
- NSC 8949 Synonym
- N′-p-Chlorophenyl-N,N-dimethylurea Synonym
- Chlorfenidim Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.65 g/mol | CAS Common Chemistry |
| 198.653 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClN2O/c1-12(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=BMLIZLVNXIYGCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170.5-171.5 °C | CAS Common Chemistry |
| Name | 3-(4-Chlorophenyl)-1,1-dimethylurea | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| 32.11 Ų | chempirical lib | |
| LogP | 2.4335000000000004 | RDKit |
| 2.4335 | RDKit | |
| Molar Refractivity | 54.15770000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 198.055990652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
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 = 198.65 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11ClN2O.
