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Molecule
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
Identifiers
CAS Registry Number
175136-88-6
SMILES
O=C1CC(=O)CC(c2c(F)cccc2Cl)C1
InChI Key
RDLKECGYLPSQFO-UHFFFAOYSA-N
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
Names and Synonyms
- 5-(2-Chloro-6-Fluorophenyl)-1,3-Cyclohexanedione Synonym
- 1,3-Cyclohexanedione, 5-(2-chloro-6-fluorophenyl)- Synonym
- 5-(2-Chloro-6-fluorophenyl)-1,3-cyclohexanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.66 g/mol | CAS Common Chemistry |
| 240.66099999999997 g/mol | RDKit | |
| 240.661 g/mol | RDKit | |
| 240.658 g/mol | chempirical lib | |
| 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 |
| 2.8848 | RDKit | |
| 3.04 | chempirical lib | |
| Molar Refractivity | 58.01600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 240.03533546 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
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 240.66 g/mol. Edit any field — others recompute live.
