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Molecule
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
Identifiers
CAS Registry Number
779-89-5
SMILES
O=C(O)C=Cc1cccc(C(F)(F)F)c1
InChI Key
KSBWHDDGWSYETA-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(Trifluoromethyl)Cinnamic Acid Systematic Name
- 2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]- Synonym
- Cinnamic acid, m-(trifluoromethyl)- Synonym
- 3-[3-(Trifluoromethyl)phenyl]-2-propenoic acid Synonym
- 3-(Trifluoromethyl)cinnamic acid Synonym
- m-(Trifluoromethyl)cinnamic acid Synonym
- 3-(3-Trifluoromethylphenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.16 g/mol | CAS Common Chemistry |
| 216.15799999999996 g/mol | RDKit | |
| 216.158 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 |
| 2.8032 | RDKit | |
| Molar Refractivity | 48.113800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 216.039814124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 216.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7F3O2.
