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Molecule
Metobromuron
CAS: 3060-89-7 · C9H11BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3060-89-7
- Molecular Formula
- C9H11BrN2O2
- Molecular Mass
- 259.10 g/mol
Identifiers
CAS Registry Number
3060-89-7
SMILES
CON(C)C(=O)Nc1ccc(Br)cc1
InChI Key
WLFDQEVORAMCIM-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrN2O2/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
- Metobromuron Synonym
- 1-(p-Bromophenyl)-3-methoxy-3-methylurea Synonym
- 3-(p-Bromophenyl)-1-methoxy-1-methylurea Synonym
- 1-Methoxy-1-methyl-3-(4-bromophenyl)urea Synonym
- Monobromuron Synonym
- 3-(4-Bromophenyl)-1-methoxy-1-methylurea Synonym
- Urea, N′-(4-bromophenyl)-N-methoxy-N-methyl- Synonym
- Urea, 3-(p-bromophenyl)-1-methoxy-1-methyl- Synonym
- N′-(4-Bromophenyl)-N-methoxy-N-methylurea Synonym
- C 3126 Synonym
- N-(4-Bromophenyl)-N′-methyl-N′-methoxyurea Synonym
- 3-(4-Bromophenyl)-1-methyl-1-methoxyurea Synonym
- Metobromuron Synonym
- Patoran Synonym
- N-(p-Bromophenyl)-N′-methyl-N′-methoxyurea Synonym
- 1-Methoxy-1-methyl-3-(p-bromophenyl)urea Synonym
- Metbromuron Synonym
- 3-(p-Bromophenyl)-1-methyl-1-methoxyurea Synonym
- N-(4-Bromophenyl)-N′-methoxy-N′-methylurea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.10 g/mol | CAS Common Chemistry |
| 259.10299999999995 g/mol | RDKit | |
| 259.103 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Br)C=C1)N(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrN2O2/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=WLFDQEVORAMCIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Metobromuron | 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 | 2.4742000000000006 | RDKit |
| 2.4742 | RDKit | |
| Molar Refractivity | 57.932700000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 258.000389692 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 |
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200 ppm
180
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| 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.
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MW = 259.10 g/mol. Edit any field — others recompute live.
