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Mefenpyr-Diethyl
CAS: 135590-91-9 | C16H18Cl2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135590-91-9
Molecular Formula:
C16H18Cl2N2O4
Molecular Mass:
373.24 g/mol
Names and Synonyms:
Mefenpyr-Diethyl
1H-Pyrazole-3,5-dicarboxylic acid, 1-(2,4-dichlorophenyl)-4,5-dihydro-5-methyl-, 3,5-diethyl ester
1H-Pyrazole-3,5-dicarboxylic acid, 1-(2,4-dichlorophenyl)-4,5-dihydro-5-methyl-, diethyl ester
Mefenpyr-diethyl
HOE 107892
AE-F 107892
Ethyl 1-(2,4-dichlorophenyl)-5-(ethoxycarbonyl)-5-methyl-2-pyrazoline-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1
InChI:
InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
Key Properties
Melting Point
51 °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 | 373.24 g/mol | CAS Common Chemistry |
| 373.2360000000002 g/mol | RDKit | |
| 372.06436241599994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NN(C2=CC=C(Cl)C=C2Cl)C(C(=O)OCC)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPGCOAPTHCZZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | Mefenpyr-diethyl | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.2 Ų | RDKit |
| LogP | 3.4444000000000026 | RDKit |
| Molar Refractivity | 92.66400000000004 | RDKit |
