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5-(2-Chloro-6-Fluorophenyl)-1,3-Cyclohexanedione
CAS: 175136-88-6 | C12H10ClFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175136-88-6
Molecular Formula:
C12H10ClFO2
Molecular Mass:
240.66 g/mol
Names and Synonyms:
5-(2-Chloro-6-Fluorophenyl)-1,3-Cyclohexanedione
1,3-Cyclohexanedione, 5-(2-chloro-6-fluorophenyl)-
5-(2-Chloro-6-fluorophenyl)-1,3-cyclohexanedione
Identifiers:
SMILES:
O=C1CC(=O)CC(c2c(F)cccc2Cl)C1
InChI:
InChI=1S/C12H10ClFO2/c13-10-2-1-3-11(14)12(10)7-4-8(15)6-9(16)5-7/h1-3,7H,4-6H2
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 | 240.66 g/mol | CAS Common Chemistry |
| 240.66099999999997 g/mol | RDKit | |
| 240.03533546 g/mol | RDKit | |
| Canonical SMILES | O=C1CC(=O)CC(C=2C(F)=CC=CC2Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClFO2/c13-10-2-1-3-11(14)12(10)7-4-8(15)6-9(16)5-7/h1-3,7H,4-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RDLKECGYLPSQFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Chloro-6-fluorophenyl)-1,3-cyclohexanedione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.884800000000001 | RDKit |
| Molar Refractivity | 58.01600000000003 | RDKit |
