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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 Weight:
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
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 |
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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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=C(F)C=C1)CO | Legacy Database | |
| cas-inchi | InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=CCNZMIDUTPQMIK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 114 °C | Legacy Database | |
| cas-name | 1-(4-Fluorophenyl)-2-hydroxyethanone | Legacy Database | |
| LogP | 1.0007 | RDKit | |
| Molecular | Molecular Weight | 154.14 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 | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 37.81630000000001 | RDKit |
