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Molecule
Metolachlor
CAS: 51218-45-2 · C15H22ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51218-45-2
- Molecular Formula
- C15H22ClNO2
- Molecular Mass
- 283.80 g/mol
Identifiers
CAS Registry Number
51218-45-2
SMILES
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
InChI Key
WVQBLGZPHOPPFO-UHFFFAOYSA-N
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
Names and Synonyms
- Metolachlor Common Name
- Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)- Synonym
- 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide Synonym
- CGA 24705 Synonym
- Dual Synonym
- Metetilachlor Synonym
- Metolachlor Synonym
- Codal Synonym
- N-(1-Methyl-2-methoxyethyl)-N-chloroacetyl-2-ethyl-6-methylaniline Synonym
- Dual Triple Synonym
- Pennant Synonym
- Dual 720EC Synonym
- Yibingjiacaoan Synonym
- Dual II Synonym
- Dual Magnum Synonym
- Dual 960 EC Synonym
- Jindual Synonym
- Metoken Synonym
- 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.80 g/mol | CAS Common Chemistry |
| 283.799 g/mol | RDKit | |
| 283.796 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.12 g/cm3 @ 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 |
| 29.54 Ų | RDKit | |
| 29.31 Ų | chempirical lib | |
| LogP | 3.1641200000000014 | RDKit |
| 3.1641 | RDKit | |
| Molar Refractivity | 80.10100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 283.13390662399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 283.80 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
