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Molecule
2-Fluoro-1-Phenyl-1-Propanone
CAS: 21120-36-5 · C9H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21120-36-5
- Molecular Formula
- C9H9FO
- Molecular Mass
- 152.17 g/mol
Identifiers
CAS Registry Number
21120-36-5
SMILES
CC(F)C(=O)c1ccccc1
InChI Key
RWELYCYPEFUDEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
Names and Synonyms
- 2-Fluoro-1-Phenyl-1-Propanone Synonym
- 1-Propanone, 2-fluoro-1-phenyl- Synonym
- Propiophenone, 2-fluoro- Synonym
- 2-Fluoro-1-phenyl-1-propanone Synonym
- 1-Fluoroethyl phenyl ketone Synonym
- 2-Fluoropropiophenone Synonym
- 1-Phenyl-2-fluoro-1-propanone Synonym
- α-Fluroropropiophenone Synonym
- α-Fluoropropiophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.17 g/mol | CAS Common Chemistry |
| 152.16799999999998 g/mol | RDKit | |
| 152.168 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWELYCYPEFUDEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-1-phenyl-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 | 2.2273000000000005 | RDKit |
| 2.2273 | RDKit | |
| 2.14 | chempirical lib | |
| Molar Refractivity | 41.34250000000002 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 | 95-99 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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 = 152.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO.
