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Molecule
1-(3-Fluoro-4-Methoxyphenyl)Ethanone
CAS: 455-91-4 · C9H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 455-91-4
- Molecular Formula
- C9H9FO2
- Molecular Mass
- 168.17 g/mol
Identifiers
CAS Registry Number
455-91-4
SMILES
COc1ccc(C(C)=O)cc1F
InChI Key
LQASUDVYVOFKNK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
Names and Synonyms
- 1-(3-Fluoro-4-Methoxyphenyl)Ethanone Systematic Name
- Ethanone, 1-(3-fluoro-4-methoxyphenyl)- Synonym
- Acetophenone, 3′-fluoro-4′-methoxy- Synonym
- 1-(3-Fluoro-4-methoxyphenyl)ethanone Synonym
- 3′-Fluoro-4′-methoxyacetophenone Synonym
- NSC 89731 Synonym
- 1-(3-Fluoro-4-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(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 |
| 1.85 | chempirical lib | |
| Molar Refractivity | 42.95650000000001 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 |
| Boiling Point | 147-148 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 168.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO2.
