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Molecule
4-Fluoro-3-Phenoxybenzaldehyde
CAS: 68359-57-9 · C13H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68359-57-9
- Molecular Formula
- C13H9FO2
- Molecular Mass
- 216.21 g/mol
Identifiers
CAS Registry Number
68359-57-9
SMILES
O=Cc1ccc(F)c(Oc2ccccc2)c1
InChI Key
JDICMOLUAHZVDS-UHFFFAOYSA-N
InChI
InChI=1S/C13H9FO2/c14-12-7-6-10(9-15)8-13(12)16-11-4-2-1-3-5-11/h1-9H
Names and Synonyms
- 4-Fluoro-3-Phenoxybenzaldehyde Systematic Name
- Benzaldehyde, 4-fluoro-3-phenoxy- Synonym
- 4-Fluoro-3-phenoxybenzaldehyde Synonym
- 3-Phenoxy-4-fluorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.21 g/mol | CAS Common Chemistry |
| 216.211 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(F)C(OC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9FO2/c14-12-7-6-10(9-15)8-13(12)16-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=JDICMOLUAHZVDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-phenoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.430500000000002 | RDKit |
| 3.4305 | RDKit | |
| Molar Refractivity | 58.30350000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.058657748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 216.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9FO2.
