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Molecule
1-(4-Fluorophenyl)-2-Hydroxyethanone
CAS: 403-31-6 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 403-31-6
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
403-31-6
SMILES
O=C(CO)c1ccc(F)cc1
InChI Key
CCNZMIDUTPQMIK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
Names and Synonyms
- 1-(4-Fluorophenyl)-2-Hydroxyethanone Synonym
- Ethanone, 1-(4-fluorophenyl)-2-hydroxy- Synonym
- 1-(4-Fluorophenyl)-2-hydroxyethanone Synonym
- p-Fluorophenacyl alcohol Synonym
- 2-Hydroxy-1-(4-fluorophenyl)ethanone Synonym
- 4′-Fluoro-α-hydroxyacetophenone Synonym
- 4-Fluoro-α-hydroxyacetophenone Synonym
- 1-(4-Fluorophenyl)-2-hydroxyethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CCNZMIDUTPQMIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 1-(4-Fluorophenyl)-2-hydroxyethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0007 | RDKit |
| Molar Refractivity | 37.81630000000001 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
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.
External Resources
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MW = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
