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Isoproturon
CAS: 34123-59-6 | C12H18N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
34123-59-6
Molecular Formula:
C12H18N2O
Molecular Mass:
206.29 g/mol
Names and Synonyms:
Isoproturon
Urea, N,N-dimethyl-N′-[4-(1-methylethyl)phenyl]-
Urea, 3-p-cumenyl-1,1-dimethyl-
N,N-Dimethyl-N′-[4-(1-methylethyl)phenyl]urea
N′-(p-Cumenyl)-N,N-dimethylurea
N-(4-Isopropylphenyl)-N′,N′-dimethylurea
DPX 6774
N′-(4-Isopropylphenyl)-N,N-dimethylurea
Isoproturon
Ipuron
HOE 16410
Arelon
Arelon R
Graminon
CGA 18731
CL 12150
Tolkan
Hytane 500L
3-(4-Isopropylphenyl)-1,1-dimethylurea
IP 50
N′-(p-Isopropylphenyl)-N,N-dimethylurea
Nocilon
IP-Flo
IPU Stefes
Alon
Alon (pesticide)
Protugan
N,N-Dimethyl-N′-(4-isopropylphenyl)urea
Tolkan Flo
Hora-Flo
Isoflo (herbicide)
Isoflo
Arelon Dyspersyjny
Izoturon
Iralon
Harpun
Isogard
Stefes IPU
Arelon Top 500SC
1-(4-Isopropylphenyl)-3,3-dimethylurea
Identifiers:
SMILES:
CC(C)c1ccc(NC(=O)N(C)C)cc1
InChI:
InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
Key Properties
Melting Point
158 °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 | 206.29 g/mol | CAS Common Chemistry |
| 206.289 g/mol | RDKit | |
| 206.141913196 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Isoproturon | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| LogP | 2.903500000000001 | RDKit |
| Molar Refractivity | 63.23670000000004 | RDKit |
