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1-(2-Fluorophenyl)-2-Propanone
CAS: 2836-82-0 | C9H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2836-82-0
Molecular Formula:
C9H9FO
Molecular Weight:
152.16799999999995 g/mol
Names and Synonyms:
1-(2-Fluorophenyl)-2-Propanone
2-Fluorophenylacetone
(o-Fluorophenyl)acetone
1-(2-Fluorophenyl)acetone
1-(2-Fluorophenyl)propan-2-one
3-(2-Fluorophenyl)-2-propanone
1-(o-Fluorophenyl)-2-propanone
1-(2-Fluorophenyl)-2-propanone
2-Propanone, (o-fluorophenyl)-
2-Propanone, 1-(o-fluorophenyl)-
2-Propanone, 1-(2-fluorophenyl)-
Identifiers:
SMILES:
CC(=O)Cc1ccccc1F
InChI:
InChI=1S/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 152.16799999999995 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 |
| Physical Properties | LogP | 1.9572 | RDKit |
| molecular_mass | 152.17 g/mol | Legacy Database | |
| cas-boiling-point | 47 °C @ Press: 0.05 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C)CC=1C=CC=CC1F | Legacy Database | |
| cas-inchi | InChI=1S/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=BANVZEUCJHUPOI-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-(2-Fluorophenyl)-2-propanone | Legacy Database | |
| Molar | Molar Refractivity | 40.785000000000025 | RDKit |
