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Molecule
3-(4-Fluorophenyl)-2-Propenal
CAS: 24654-55-5 · C9H7FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24654-55-5
- Molecular Formula
- C9H7FO
- Molecular Mass
- 150.15 g/mol
Identifiers
CAS Registry Number
24654-55-5
SMILES
O=CC=Cc1ccc(F)cc1
InChI Key
YSIYEWBILJZDQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H
Names and Synonyms
- 3-(4-Fluorophenyl)-2-Propenal Synonym
- 2-Propenal, 3-(4-fluorophenyl)- Synonym
- Cinnamaldehyde, p-fluoro- Synonym
- 3-(4-Fluorophenyl)-2-propenal Synonym
- 4-Fluorocinnamaldehyde Synonym
- p-Fluorocinnamaldehyde Synonym
- 3-(4-Fluorophenyl)acrolein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.15 g/mol | CAS Common Chemistry |
| 150.15200000000002 g/mol | RDKit | |
| 150.152 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=YSIYEWBILJZDQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(4-Fluorophenyl)-2-propenal | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0378 | RDKit |
| Molar Refractivity | 41.49800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.048093064 g/mol | RDKit |
| Boiling Point | 80-95 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7FO.
