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Trans-4-Fluorocinnamic Acid
CAS: 14290-86-9 | C9H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14290-86-9
Molecular Formula:
C9H7FO2
Molecular Mass:
166.15 g/mol
Names and Synonyms:
Trans-4-Fluorocinnamic Acid
2-Propenoic acid, 3-(4-fluorophenyl)-, (2E)-
Cinnamic acid, p-fluoro-, (E)-
2-Propenoic acid, 3-(4-fluorophenyl)-, (E)-
(2E)-3-(4-Fluorophenyl)-2-propenoic acid
(E)-4-Fluorocinnamic acid
(E)-3-(4-Fluorophenyl)-2-propenoic acid
trans-4-Fluorocinnamic acid
(2E)-3-(4-Fluorophenyl)prop-2-enoic acid
trans-3-(4-Fluorophenyl)-2-propenoic acid
4-Fluoro-trans-cinnamic acid
(E)-p-Fluorocinnamic acid
(E)-3-(4-Fluorophenyl)acrylic acid
Identifiers:
SMILES:
O=C(O)/C=C/c1ccc(F)cc1
InChI:
InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
Key Properties
Melting Point
202 °C @ Solvent: Acetic acid, 50%
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.15 g/mol | CAS Common Chemistry |
| 166.15099999999998 g/mol | RDKit | |
| 166.043007684 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=ISMMYAZSUSYVQG-ZZXKWVIFSA-N | CAS Common Chemistry |
| Melting Point | 202 °C @ Solvent: Acetic acid, 50% | CAS Common Chemistry |
| Name | trans-4-Fluorocinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9235000000000002 | RDKit |
| Molar Refractivity | 43.069800000000015 | RDKit |
