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Molecule
1-(4-Fluorophenyl)-1-Propanone
CAS: 456-03-1 · C9H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 456-03-1
- Molecular Formula
- C9H9FO
- Molecular Mass
- 152.17 g/mol
Identifiers
CAS Registry Number
456-03-1
SMILES
CCC(=O)c1ccc(F)cc1
InChI Key
QIJNVLLXIIPXQT-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
Names and Synonyms
- 1-(4-Fluorophenyl)-1-Propanone Systematic Name
- 1-Propanone, 1-(4-fluorophenyl)- Synonym
- Propiophenone, 4′-fluoro- Synonym
- 1-(4-Fluorophenyl)-1-propanone Synonym
- p-Fluoropropiophenone Synonym
- 4′-Fluoropropiophenone Synonym
- 4-Fluoropropiophenone Synonym
- 1-(4-Fluorophenyl)propan-1-one Synonym
- Ethyl 4-fluorophenyl ketone Synonym
- NSC 63354 Synonym
- 4-Fluorophenylpropanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.17 g/mol | CAS Common Chemistry |
| 152.168 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QIJNVLLXIIPXQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Fluorophenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4184 | RDKit |
| Molar Refractivity | 41.021500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 152.063743128 g/mol | RDKit |
| Boiling Point | 105-107 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 152.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO.
