Back to Search
Molecule
1-(4-Fluoro-3-Methoxyphenyl)Ethanone
CAS: 64287-19-0 · C9H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64287-19-0
- Molecular Formula
- C9H9FO2
- Molecular Mass
- 168.17 g/mol
Identifiers
CAS Registry Number
64287-19-0
SMILES
COc1cc(C(C)=O)ccc1F
InChI Key
PFEGFUCYOHBDJF-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,1-2H3
Names and Synonyms
- 1-(4-Fluoro-3-Methoxyphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-fluoro-3-methoxyphenyl)- Synonym
- 1-(4-Fluoro-3-methoxyphenyl)ethanone Synonym
- 4-Fluoro-3-methoxyphenyl methyl ketone Synonym
- 4′-Fluoro-3′-methoxyacetophenone Synonym
- 1-(4-Fluoro-3-methoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.17 g/mol | CAS Common Chemistry |
| 168.16699999999997 g/mol | RDKit | |
| 168.167 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFEGFUCYOHBDJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Fluoro-3-methoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0369 | RDKit |
| 1.85 | chempirical lib | |
| Molar Refractivity | 42.95650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.058657748 g/mol | RDKit |
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 = 168.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO2.
