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3-(Trifluoromethyl)Cinnamic Acid
CAS: 779-89-5 | C10H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
779-89-5
Molecular Formula:
C10H7F3O2
Molecular Mass:
216.16 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Cinnamic Acid
2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-
Cinnamic acid, m-(trifluoromethyl)-
3-[3-(Trifluoromethyl)phenyl]-2-propenoic acid
3-(Trifluoromethyl)cinnamic acid
m-(Trifluoromethyl)cinnamic acid
3-(3-Trifluoromethylphenyl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)
Key Properties
Melting Point
136 °C
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 | 216.16 g/mol | CAS Common Chemistry |
| 216.15799999999996 g/mol | RDKit | |
| 216.039814124 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=KSBWHDDGWSYETA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)cinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.8032000000000012 | RDKit |
| Molar Refractivity | 48.113800000000005 | RDKit |
