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Molecule
4-Fluoro-3-Methoxybenzaldehyde
CAS: 128495-46-5 · C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128495-46-5
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
128495-46-5
SMILES
COc1cc(C=O)ccc1F
InChI Key
NALVGTOMKSKFFV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
Names and Synonyms
- 4-Fluoro-3-Methoxybenzaldehyde Synonym
- 4-Fluoro-m-anisaldehyde Synonym
- 4-Fluoro-3-methoxybenzaldehyde Synonym
- Benzaldehyde, 4-fluoro-3-methoxy- Synonym
- 3-Methoxy-4-fluorobenzaldehyde Synonym
- 4-Fluoro-5-methoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| 154.13999999999996 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(F)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NALVGTOMKSKFFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 4-Fluoro-3-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6468 | RDKit |
| Molar Refractivity | 38.339500000000015 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 |
| Boiling Point | 93 °C @ 4.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
