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3-(3,4,5-Trifluorophenyl)-2-Propenoic Acid
CAS: 152152-19-7 | C9H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152152-19-7
Molecular Formula:
C9H5F3O2
Molecular Mass:
202.13 g/mol
Names and Synonyms:
3-(3,4,5-Trifluorophenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(3,4,5-trifluorophenyl)-
3-(3,4,5-Trifluorophenyl)-2-propenoic acid
3,4,5-Trifluorocinnamic acid
3-(3,4,5-Trifluorophenyl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1cc(F)c(F)c(F)c1
InChI:
InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,(H,13,14)
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 | 202.13 g/mol | CAS Common Chemistry |
| 202.13099999999997 g/mol | RDKit | |
| 202.02416406 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC(F)=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PHIWFMZBVZFEQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(3,4,5-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 | 2.2016999999999998 | RDKit |
| Molar Refractivity | 42.98580000000001 | RDKit |
