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Molecule
1-(2,6-Dichloro-3-Fluorophenyl)Ethanone
CAS: 290835-85-7 · C8H5Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 290835-85-7
- Molecular Formula
- C8H5Cl2FO
- Molecular Mass
- 207.03 g/mol
Identifiers
CAS Registry Number
290835-85-7
SMILES
CC(=O)c1c(Cl)ccc(F)c1Cl
InChI Key
VJBFZHHRVCPAPZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-3H,1H3
Names and Synonyms
- 1-(2,6-Dichloro-3-Fluorophenyl)Ethanone Systematic Name
- Ethanone, 1-(2,6-dichloro-3-fluorophenyl)- Synonym
- 1-(2,6-Dichloro-3-fluorophenyl)ethanone Synonym
- 2′,6′-Dichloro-3′-fluoroacetophenone Synonym
- 2,6-Dichloro-3-fluoroacetophenone Synonym
- 1-(2,6-Dichloro-3-fluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.03 g/mol | CAS Common Chemistry |
| 207.03099999999998 g/mol | RDKit | |
| 207.031 g/mol | RDKit | |
| 207.025 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C(Cl)=CC=C(F)C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJBFZHHRVCPAPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,6-Dichloro-3-fluorophenyl)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 | 3.3351000000000006 | RDKit |
| 3.3351 | RDKit | |
| Molar Refractivity | 46.424500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 205.97014836 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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| 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 = 207.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5Cl2FO.
