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Molecule
Clomazone
CAS: 81777-89-1 · C12H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81777-89-1
- Molecular Formula
- C12H14ClNO2
- Molecular Mass
- 239.70 g/mol
Identifiers
CAS Registry Number
81777-89-1
SMILES
CC1(C)CON(Cc2ccccc2Cl)C1=O
InChI Key
KIEDNEWSYUYDSN-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
Names and Synonyms
- Clomazone Synonym
- 3-Isoxazolidinone, 2-[(2-chlorophenyl)methyl]-4,4-dimethyl- Synonym
- 2-[(2-Chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone Synonym
- Dimethazone Synonym
- FMC 57020 Synonym
- Clomazone Synonym
- Command Synonym
- Command EC Synonym
- Command (pesticide) Synonym
- Command 3ME Synonym
- Cirrus 50WP Synonym
- Cirrus Synonym
- F 57020 Synonym
- Gamit Synonym
- Centium 360CS Synonym
- Isooxadiazon Synonym
- Command 480 EC Synonym
- 2-(2-Chlorobenzyl)-4,4-dimethylisoxazolidin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.70 g/mol | CAS Common Chemistry |
| 239.702 g/mol | RDKit | |
| 239.699 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Clomazone | CAS Common Chemistry |
| Boiling Point | 275 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1N(OCC1(C)C)CC=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | Clomazone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.6400000000000006 | RDKit |
| 2.64 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 61.735000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 239.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 239.70 g/mol. Edit any field — others recompute live.
