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Molecule
4-[(3-Fluorophenyl)Methoxy]Benzaldehyde
CAS: 66742-57-2 · C14H11FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66742-57-2
- Molecular Formula
- C14H11FO2
- Molecular Mass
- 230.24 g/mol
Identifiers
CAS Registry Number
66742-57-2
SMILES
O=Cc1ccc(OCc2cccc(F)c2)cc1
InChI Key
DNKSIIHRKWTIRH-UHFFFAOYSA-N
InChI
InChI=1S/C14H11FO2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-9H,10H2
Names and Synonyms
- 4-[(3-Fluorophenyl)Methoxy]Benzaldehyde Synonym
- Benzaldehyde, 4-[(3-fluorophenyl)methoxy]- Synonym
- 4-[(3-Fluorophenyl)methoxy]benzaldehyde Synonym
- 4-(3-Fluorobenzyloxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.24 g/mol | CAS Common Chemistry |
| 230.238 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCC=2C=CC=C(F)C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11FO2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DNKSIIHRKWTIRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-41 °C | CAS Common Chemistry |
| Name | 4-[(3-Fluorophenyl)methoxy]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.217200000000002 | RDKit |
| 3.2172 | RDKit | |
| Molar Refractivity | 62.561500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 230.074307812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 230.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11FO2.
