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1-(4-Fluorophenyl)-1-Propanone
CAS: 456-03-1 | C9H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
456-03-1
Molecular Formula:
C9H9FO
Molecular Weight:
152.168 g/mol
Names and Synonyms:
1-(4-Fluorophenyl)-1-Propanone
4-Fluorophenylpropanone
NSC 63354
Ethyl 4-fluorophenyl ketone
1-(4-Fluorophenyl)propan-1-one
4-Fluoropropiophenone
4′-Fluoropropiophenone
p-Fluoropropiophenone
1-(4-Fluorophenyl)-1-propanone
Propiophenone, 4′-fluoro-
1-Propanone, 1-(4-fluorophenyl)-
Identifiers:
SMILES:
CCC(=O)c1ccc(F)cc1
InChI:
InChI=1S/C9H9FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.17 g/mol | Legacy Database |
| cas-boiling-point | 105-107 °C @ Press: 22 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C1=CC=C(F)C=C1)CC | Legacy Database | |
| cas-inchi | InChI=1S/C9H9FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QIJNVLLXIIPXQT-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-(4-Fluorophenyl)-1-propanone | Legacy Database | |
| LogP | 2.4184 | RDKit | |
| Molecular | Molecular Weight | 152.168 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.063743128 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 41.021500000000024 | RDKit |
