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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
Names and Synonyms:
2-Fluoro-1-Phenyl-1-Propanone
1-Propanone, 2-fluoro-1-phenyl-
Propiophenone, 2-fluoro-
2-Fluoro-1-phenyl-1-propanone
1-Fluoroethyl phenyl ketone
2-Fluoropropiophenone
1-Phenyl-2-fluoro-1-propanone
α-Fluroropropiophenone
α-Fluoropropiophenone
Identifiers:
SMILES:
CC(F)C(=O)c1ccccc1
InChI:
InChI=1S/C9H9FO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
Key Properties
Boiling Point
95-99 °C @ Press: 19 Torr
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 |
| 152.16799999999998 g/mol | RDKit | |
| 152.063743128 g/mol | RDKit | |
| Boiling Point | 95-99 °C @ Press: 19 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 41.34250000000002 | RDKit |
