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1-(4-Fluorophenyl)-2-Hydroxyethanone
CAS: 403-31-6 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
403-31-6
Molecular Formula:
C8H7FO2
Molecular Mass:
154.14 g/mol
Names and Synonyms:
1-(4-Fluorophenyl)-2-Hydroxyethanone
Ethanone, 1-(4-fluorophenyl)-2-hydroxy-
1-(4-Fluorophenyl)-2-hydroxyethanone
p-Fluorophenacyl alcohol
2-Hydroxy-1-(4-fluorophenyl)ethanone
4′-Fluoro-α-hydroxyacetophenone
4-Fluoro-α-hydroxyacetophenone
1-(4-Fluorophenyl)-2-hydroxyethan-1-one
Identifiers:
SMILES:
O=C(CO)c1ccc(F)cc1
InChI:
InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
Key Properties
Melting Point
114 °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 | 154.14 g/mol | CAS Common Chemistry |
| 154.043007684 g/mol | RDKit | |
| 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 | RDKit |
