Back to Search
Molecule
(4-Fluorophenyl)Acetone
CAS: 459-03-0 · C9H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 459-03-0
- Molecular Formula
- C9H9FO
- Molecular Mass
- 152.17 g/mol
Identifiers
CAS Registry Number
459-03-0
SMILES
CC(=O)Cc1ccc(F)cc1
InChI Key
ZUEKIIWSVFBTCM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
Names and Synonyms
- (4-Fluorophenyl)Acetone Common Name
- 4-Fluorobenzyl methyl ketone Synonym
- 2-Propanone, 1-(4-fluorophenyl)- Synonym
- 2-Propanone, 1-(p-fluorophenyl)- Synonym
- 2-Propanone, (p-fluorophenyl)- Synonym
- 1-(4-Fluorophenyl)-2-propanone Synonym
- p-Fluorobenzyl methyl ketone Synonym
- (p-Fluorophenyl)acetone Synonym
- (4-Fluorophenyl)acetone Synonym
- 3-(4-Fluorophenyl)-2-propanone Synonym
- 1-Acetonyl-4-fluorobenzene 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 | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.107 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUEKIIWSVFBTCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Fluorophenyl)acetone | 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 | 108 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 152.17 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO.
