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Molecule
1-[4-(Difluoromethoxy)Phenyl]Ethanone
CAS: 83882-67-1 · C9H8F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83882-67-1
- Molecular Formula
- C9H8F2O2
- Molecular Mass
- 186.16 g/mol
Identifiers
CAS Registry Number
83882-67-1
SMILES
CC(=O)c1ccc(OC(F)F)cc1
InChI Key
GIGWRVLNOYPOIT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F2O2/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-5,9H,1H3
Names and Synonyms
- 1-[4-(Difluoromethoxy)Phenyl]Ethanone Synonym
- Ethanone, 1-[4-(difluoromethoxy)phenyl]- Synonym
- 1-[4-(Difluoromethoxy)phenyl]ethanone Synonym
- 4′-(Difluoromethoxy)acetophenone Synonym
- 4-Acetylphenyl difluoromethyl ether Synonym
- 4-Difluoromethoxyacetophenone Synonym
- 4-(Difluoromethoxy)phenyl methyl ketone Synonym
- 1-(4-(Difluoromethoxy)phenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.16 g/mol | CAS Common Chemistry |
| 186.15699999999995 g/mol | RDKit | |
| 186.157 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC(F)F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F2O2/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIGWRVLNOYPOIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(Difluoromethoxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4906000000000006 | RDKit |
| 2.4906 | RDKit | |
| Molar Refractivity | 43.07850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 186.049235936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 186.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F2O2.
