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Molecule
3-Fluoro-4-Methoxybenzaldehyde
CAS: 351-54-2 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 351-54-2
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
351-54-2
SMILES
COc1ccc(C=O)cc1F
InChI Key
SOQCZBSZZLWDGU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
Names and Synonyms
- 3-Fluoro-4-Methoxybenzaldehyde Synonym
- Benzaldehyde, 3-fluoro-4-methoxy- Synonym
- 3-Fluoro-p-anisaldehyde Synonym
- 4-Methoxy-3-fluorobenzaldehyde Synonym
- p-Anisaldehyde, 3-fluoro- Synonym
- 3-Fluoro-4-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(OC)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOQCZBSZZLWDGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 3-Fluoro-4-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 | 38.33950000000001 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
