Back to Search
Molecule
Cloquintocet-Mexyl
CAS: 99607-70-2 · C18H22ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99607-70-2
- Molecular Formula
- C18H22ClNO3
- Molecular Mass
- 335.83 g/mol
Identifiers
CAS Registry Number
99607-70-2
SMILES
CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
InChI Key
COYBRKAVBMYYSF-UHFFFAOYSA-N
InChI
InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
Names and Synonyms
- Cloquintocet-Mexyl Common Name
- Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester Synonym
- Acetic acid, [(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester Synonym
- CGA 185072 Synonym
- Cloquintocet-mexyl Synonym
- Cloquintocet 1-methylhexyl ester Synonym
- 1-Methylhexyl 2-[(5-chloroquinolin-8-yl)oxy]acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.83 g/mol | CAS Common Chemistry |
| 335.8310000000001 g/mol | RDKit | |
| 335.831 g/mol | RDKit | |
| 335.828 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)CCCCC)COC=1C=CC(Cl)=C2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COYBRKAVBMYYSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.4 °C | CAS Common Chemistry |
| Name | Cloquintocet-mexyl | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.42 Ų | RDKit |
| 47.89 Ų | chempirical lib | |
| LogP | 4.779000000000004 | RDKit |
| 4.779 | RDKit | |
| Molar Refractivity | 91.94400000000006 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 335.12882124400005 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.
External Resources
Convert
Quick conversion
MW = 335.83 g/mol. Edit any field — others recompute live.
