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Molecule
3-(2,3,5-Trifluorophenyl)-2-Propenoic Acid
CAS: 237761-79-4 · C9H5F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 237761-79-4
- Molecular Formula
- C9H5F3O2
- Molecular Mass
- 202.13 g/mol
Identifiers
CAS Registry Number
237761-79-4
SMILES
O=C(O)C=Cc1cc(F)cc(F)c1F
InChI Key
FHDPERUKPYYNEO-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,(H,13,14)
Names and Synonyms
- 3-(2,3,5-Trifluorophenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(2,3,5-trifluorophenyl)- Synonym
- 3-(2,3,5-Trifluorophenyl)-2-propenoic acid Synonym
- 2,3,5-Trifluorocinnamic acid Synonym
- 3-(2,3,5-Trifluorophenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.13 g/mol | CAS Common Chemistry |
| 202.13099999999997 g/mol | RDKit | |
| 202.131 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=C(F)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FHDPERUKPYYNEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2,3,5-Trifluorophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.2017000000000007 | RDKit |
| 2.2017 | RDKit | |
| 2.07 | chempirical lib | |
| Molar Refractivity | 42.985800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.02416406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 202.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5F3O2.
