Back to Search
(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
Names and Synonyms:
(4-Fluorophenyl)Acetone
2-Propanone, 1-(4-fluorophenyl)-
2-Propanone, 1-(p-fluorophenyl)-
2-Propanone, (p-fluorophenyl)-
1-(4-Fluorophenyl)-2-propanone
p-Fluorobenzyl methyl ketone
(p-Fluorophenyl)acetone
(4-Fluorophenyl)acetone
4-Fluorobenzyl methyl ketone
3-(4-Fluorophenyl)-2-propanone
1-Acetonyl-4-fluorobenzene
Identifiers:
SMILES:
CC(=O)Cc1ccc(F)cc1
InChI:
InChI=1S/C9H9FO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
Key Properties
Boiling Point
108 °C @ Press: 18 Torr
CAS Common Chemistry
Density
1.11 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.17 g/mol | CAS Common Chemistry |
| 152.168 g/mol | RDKit | |
| 152.063743128 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.107 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C @ Press: 18 Torr | 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 |
| Molar Refractivity | 40.785000000000025 | RDKit |
