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7-Chloro-1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxoquinoline-3-Carboxylic Acid
CAS: 68077-26-9 | C12H9ClFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68077-26-9
Molecular Formula:
C12H9ClFNO3
Molecular Mass:
269.66 g/mol
Names and Synonyms:
7-Chloro-1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxoquinoline-3-Carboxylic Acid
3-Quinolinecarboxylic acid, 7-chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-
7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
CGA 78039
7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
7-Chloro-1,4-dihydro-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid
M 193324
1-Ethyl-7-chloro-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
1-Ethyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic acid
7-Chloro-1-ethyl-6-fluoroquinolin-4-one-3-carboxylic acid
7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
1-Ethyl-6-fluoro-7-chloro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid
1-Ethyl-6-fluoro-7-chloro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
Identifiers:
SMILES:
CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChI:
InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)
Key Properties
Melting Point
208-210 °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 | 269.66 g/mol | CAS Common Chemistry |
| 269.659 g/mol | RDKit | |
| 269.02549904800003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(Cl)=C(F)C=C2C1=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=WNNSMMJBBOPPOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C | CAS Common Chemistry |
| Name | 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.300000000000004 Ų | RDKit |
| LogP | 2.5121 | RDKit |
| Molar Refractivity | 65.8093 | RDKit |
