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Molecule
4-Acetyl-3-Fluorophenol
CAS: 98619-07-9 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98619-07-9
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
98619-07-9
SMILES
CC(=O)c1ccc(O)cc1F
InChI Key
ZCZIRBNZMFUCOH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3
Names and Synonyms
- 4-Acetyl-3-Fluorophenol Systematic Name
- Ethanone, 1-(2-fluoro-4-hydroxyphenyl)- Synonym
- 1-(2-Fluoro-4-hydroxyphenyl)ethanone Synonym
- 4-Acetyl-3-fluorophenol Synonym
- 2′-Fluoro-4′-hydroxyacetophenone Synonym
- 1-(2-Fluoro-4-hydroxyphenyl)-1-ethanone Synonym
- 3-Fluoro-4-acetylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| 154.13999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCZIRBNZMFUCOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | 4-Acetyl-3-fluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.7339 | RDKit |
| Molar Refractivity | 38.06930000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.043007684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| 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.
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MW = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
