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Metobromuron
CAS: 3060-89-7 | C9H11BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3060-89-7
Molecular Formula:
C9H11BrN2O2
Molecular Mass:
259.10 g/mol
Names and Synonyms:
Metobromuron
1-(p-Bromophenyl)-3-methoxy-3-methylurea
3-(p-Bromophenyl)-1-methoxy-1-methylurea
1-Methoxy-1-methyl-3-(4-bromophenyl)urea
Monobromuron
3-(4-Bromophenyl)-1-methoxy-1-methylurea
Urea, N′-(4-bromophenyl)-N-methoxy-N-methyl-
Urea, 3-(p-bromophenyl)-1-methoxy-1-methyl-
N′-(4-Bromophenyl)-N-methoxy-N-methylurea
C 3126
N-(4-Bromophenyl)-N′-methyl-N′-methoxyurea
3-(4-Bromophenyl)-1-methyl-1-methoxyurea
Metobromuron
Patoran
N-(p-Bromophenyl)-N′-methyl-N′-methoxyurea
1-Methoxy-1-methyl-3-(p-bromophenyl)urea
Metbromuron
3-(p-Bromophenyl)-1-methyl-1-methoxyurea
N-(4-Bromophenyl)-N′-methoxy-N′-methylurea
Identifiers:
SMILES:
CON(C)C(=O)Nc1ccc(Br)cc1
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)
Key Properties
Melting Point
95-96 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.10 g/mol | CAS Common Chemistry |
| 259.10299999999995 g/mol | RDKit | |
| 258.000389692 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 |
| LogP | 2.4742000000000006 | RDKit |
| Molar Refractivity | 57.932700000000025 | RDKit |
