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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 Weight:
124.11399999999998 g/mol
Names and Synonyms:
4-Fluorobenzaldehyde
NSC 68095
p-Fluorobenzenecarboxaldehyde
p-Fluorobenzaldehyde
4-Fluorobenzaldehyde
Benzaldehyde, p-fluoro-
Benzaldehyde, 4-fluoro-
Identifiers:
SMILES:
O=Cc1ccc(F)cc1
InChI:
InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.11 g/mol | Legacy Database |
| cas-boiling-point | 181.5 °C None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(F)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=UOQXIWFBQSVDPP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -10 °C None | Legacy Database |
| cas-name | 4-Fluorobenzaldehyde None | Legacy Database |
| LogP | 1.6382 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.11399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.032443 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.787499999999994 | RDKit |
