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Molecule
1-(2-Fluorophenyl)-2-Propanone
CAS: 2836-82-0 · C9H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2836-82-0
- Molecular Formula
- C9H9FO
- Molecular Mass
- 152.17 g/mol
Identifiers
CAS Registry Number
2836-82-0
SMILES
CC(=O)Cc1ccccc1F
InChI Key
BANVZEUCJHUPOI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
Names and Synonyms
- 1-(2-Fluorophenyl)-2-Propanone Systematic Name
- 2-Propanone, 1-(2-fluorophenyl)- Synonym
- 2-Propanone, 1-(o-fluorophenyl)- Synonym
- 2-Propanone, (o-fluorophenyl)- Synonym
- 1-(2-Fluorophenyl)-2-propanone Synonym
- 1-(o-Fluorophenyl)-2-propanone Synonym
- 3-(2-Fluorophenyl)-2-propanone Synonym
- 1-(2-Fluorophenyl)propan-2-one Synonym
- 1-(2-Fluorophenyl)acetone Synonym
- (o-Fluorophenyl)acetone Synonym
- 2-Fluorophenylacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.17 g/mol | CAS Common Chemistry |
| 152.16799999999995 g/mol | RDKit | |
| 152.168 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BANVZEUCJHUPOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Fluorophenyl)-2-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 | 1.9572 | RDKit |
| 2.14 | chempirical lib | |
| Molar Refractivity | 40.785000000000025 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 | 47 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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.
