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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
Names and Synonyms:
Clomazone
3-Isoxazolidinone, 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-
2-[(2-Chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone
Dimethazone
FMC 57020
Clomazone
Command
Command EC
Command (pesticide)
Command 3ME
Cirrus 50WP
Cirrus
F 57020
Gamit
Centium 360CS
Isooxadiazon
Command 480 EC
2-(2-Chlorobenzyl)-4,4-dimethylisoxazolidin-3-one
Identifiers:
SMILES:
CC1(C)CON(Cc2ccccc2Cl)C1=O
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
Key Properties
Boiling Point
275 °C
CAS Common Chemistry
Melting Point
25 °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 | 239.70 g/mol | CAS Common Chemistry |
| 239.702 g/mol | RDKit | |
| 239.071306368 g/mol | RDKit | |
| 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 |
| LogP | 2.6400000000000006 | RDKit |
| Molar Refractivity | 61.735000000000035 | RDKit |
