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Molecule
1-(2-Chloro-6-Fluoro-3-Methylphenyl)Ethanone
CAS: 261762-63-4 · C9H8ClFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261762-63-4
- Molecular Formula
- C9H8ClFO
- Molecular Mass
- 186.61 g/mol
Identifiers
CAS Registry Number
261762-63-4
SMILES
CC(=O)c1c(F)ccc(C)c1Cl
InChI Key
DNESTVGNBQZBHP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClFO/c1-5-3-4-7(11)8(6(2)12)9(5)10/h3-4H,1-2H3
Names and Synonyms
- 1-(2-Chloro-6-Fluoro-3-Methylphenyl)Ethanone Synonym
- Ethanone, 1-(2-chloro-6-fluoro-3-methylphenyl)- Synonym
- 1-(2-Chloro-6-fluoro-3-methylphenyl)ethanone Synonym
- 2-Chloro-6-fluoro-3-methylacetophenone Synonym
- 1-(2-Chloro-6-fluoro-3-methylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.61 g/mol | CAS Common Chemistry |
| 186.61299999999997 g/mol | RDKit | |
| 186.613 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(F)=CC=C(C1Cl)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClFO/c1-5-3-4-7(11)8(6(2)12)9(5)10/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNESTVGNBQZBHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Chloro-6-fluoro-3-methylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.990120000000002 | RDKit |
| 2.9901 | RDKit | |
| 2.7 | chempirical lib | |
| Molar Refractivity | 46.15150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 186.024770776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 186.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8ClFO.
