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Molecule
4-Fluorobenzaldehyde
CAS: 459-57-4 · C7H5FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 459-57-4
- Molecular Formula
- C7H5FO
- Molecular Mass
- 124.11 g/mol
Identifiers
CAS Registry Number
459-57-4
SMILES
O=Cc1ccc(F)cc1
InChI Key
UOQXIWFBQSVDPP-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Names and Synonyms
- 4-Fluorobenzaldehyde Systematic Name
- Benzaldehyde, 4-fluoro- Synonym
- Benzaldehyde, p-fluoro- Synonym
- 4-Fluorobenzaldehyde Synonym
- p-Fluorobenzaldehyde Synonym
- p-Fluorobenzenecarboxaldehyde Synonym
- NSC 68095 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.11 g/mol | CAS Common Chemistry |
| 124.11399999999998 g/mol | RDKit | |
| 124.114 g/mol | RDKit | |
| Boiling Point | 181.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=UOQXIWFBQSVDPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6382 | RDKit |
| Molar Refractivity | 31.787499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 124.032443 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 124.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FO.
