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Metolachlor
CAS: 51218-45-2 | C15H22ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51218-45-2
Molecular Formula:
C15H22ClNO2
Molecular Mass:
283.80 g/mol
Names and Synonyms:
Metolachlor
Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-
2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide
CGA 24705
Dual
Metetilachlor
Metolachlor
Codal
N-(1-Methyl-2-methoxyethyl)-N-chloroacetyl-2-ethyl-6-methylaniline
Dual Triple
Pennant
Dual 720EC
Yibingjiacaoan
Dual II
Dual Magnum
Dual 960 EC
Jindual
Metoken
2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
Identifiers:
SMILES:
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
InChI:
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
Key Properties
Boiling Point
100 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Melting Point
-62.1 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 283.80 g/mol | CAS Common Chemistry |
| 283.799 g/mol | RDKit | |
| 283.13390662399996 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.12 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metolachlor | CAS Common Chemistry |
| Boiling Point | 100 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVQBLGZPHOPPFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -62.1 °C | CAS Common Chemistry |
| Name | Metolachlor | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| LogP | 3.1641200000000014 | RDKit |
| Molar Refractivity | 80.10100000000004 | RDKit |
