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3-(4-Fluorophenyl)-2-Propenal
CAS: 24654-55-5 | C9H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24654-55-5
Molecular Formula:
C9H7FO
Molecular Weight:
150.15200000000002 g/mol
Names and Synonyms:
3-(4-Fluorophenyl)-2-Propenal
2-Propenal, 3-(4-fluorophenyl)-
Cinnamaldehyde, p-fluoro-
3-(4-Fluorophenyl)-2-propenal
4-Fluorocinnamaldehyde
p-Fluorocinnamaldehyde
3-(4-Fluorophenyl)acrolein
Identifiers:
SMILES:
O=CC=Cc1ccc(F)cc1
InChI:
InChI=1S/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.15200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.048093064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0378 | RDKit |
| molecular_mass | 150.15 g/mol | Legacy Database |
| cas-boiling-point | 80-95 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=CC1=CC=C(F)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H None | Legacy Database |
| cas-inchi-key | InChIKey=YSIYEWBILJZDQH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(4-Fluorophenyl)-2-propenal None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.49800000000002 | RDKit |
