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Chlorimuron-Ethyl
CAS: 90982-32-4 | C15H15ClN4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90982-32-4
Molecular Formula:
C15H15ClN4O6S
Molecular Mass:
414.83 g/mol
Names and Synonyms:
Chlorimuron-Ethyl
Benzoic acid, 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, ethyl ester
DPX-F 6025
Classic
Chlorimuron-ethyl
Chlorimuron ethyl ester
HIT 25VP
Classic 25DF
Ethyl 2-[N-[N-(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl]benzoate
Identifiers:
SMILES:
CCOC(=O)c1ccccc1S(=O)(=O)NC(O)=Nc1nc(Cl)cc(OC)n1
InChI:
InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
Key Properties
Melting Point
198-201 °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 | 414.83 g/mol | CAS Common Chemistry |
| 414.82700000000017 g/mol | RDKit | |
| 414.04008288000006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(Cl)=CC(=N2)OC | CAS Common Chemistry |
| InChI | InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=NSWAMPCUPHPTTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-201 °C | CAS Common Chemistry |
| Name | Chlorimuron-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.07 Ų | RDKit |
| LogP | 1.8393000000000002 | RDKit |
| Molar Refractivity | 96.03780000000002 | RDKit |
