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4-Acetyl-3-Fluorophenol
CAS: 98619-07-9 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98619-07-9
Molecular Formula:
C8H7FO2
Molecular Weight:
154.13999999999996 g/mol
Names and Synonyms:
4-Acetyl-3-Fluorophenol
3-Fluoro-4-acetylphenol
1-(2-Fluoro-4-hydroxyphenyl)-1-ethanone
2′-Fluoro-4′-hydroxyacetophenone
4-Acetyl-3-fluorophenol
1-(2-Fluoro-4-hydroxyphenyl)ethanone
Ethanone, 1-(2-fluoro-4-hydroxyphenyl)-
Identifiers:
SMILES:
CC(=O)c1ccc(O)cc1F
InChI:
InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,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 | 154.13999999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.043007684 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Physical Properties | LogP | 1.7339 | RDKit |
| molecular_mass | 154.14 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(C1=CC=C(O)C=C1F)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=ZCZIRBNZMFUCOH-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 120-121 °C @ Solvent: Methanol, Water | Legacy Database | |
| cas-name | 4-Acetyl-3-fluorophenol | Legacy Database | |
| Molar | Molar Refractivity | 38.06930000000001 | RDKit |
