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1-(3-Fluoro-4-Methoxyphenyl)Ethanone
CAS: 455-91-4 | C9H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-91-4
Molecular Formula:
C9H9FO2
Molecular Mass:
168.17 g/mol
Names and Synonyms:
1-(3-Fluoro-4-Methoxyphenyl)Ethanone
Ethanone, 1-(3-fluoro-4-methoxyphenyl)-
Acetophenone, 3′-fluoro-4′-methoxy-
1-(3-Fluoro-4-methoxyphenyl)ethanone
3′-Fluoro-4′-methoxyacetophenone
NSC 89731
1-(3-Fluoro-4-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(C)=O)cc1F
InChI:
InChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
Key Properties
Boiling Point
147-148 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
92 °C
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 | 168.17 g/mol | CAS Common Chemistry |
| 168.16699999999997 g/mol | RDKit | |
| 168.058657748 g/mol | RDKit | |
| Boiling Point | 147-148 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C(F)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LQASUDVYVOFKNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 1-(3-Fluoro-4-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 |
| Molar Refractivity | 42.95650000000001 | RDKit |
